Publications
Journal Articles
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|2024
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|2022
|2021
|2020
|2019|2018|2017|2016
|2015|2014|before 2014|
Selected
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Predicted operando Polymerization at Lithium Anode via Boron InsertionACS Energy Lett. 2021, 6, 2320.
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Effects of High and Low Salt Concentration in Electrolytes at Lithium−Metal Anode Surfaces using DFT-ReaxFF Hybrid Molecular Dynamics MethodJ. Phys. Chem. Lett. 2021, 12, 2922–2929.
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Reaction Intermediates During Operando Electrocatalysis Identified from Full Solvent Quantum Mechanics Molecular DynamicsProc. Natl. Acad. Sci. U.S.A. 2019, 116, 7718-7722.
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Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH.J. Am. Chem. Soc. 2018, 140, 7787-7790.(J. Am. Chem. Soc. Spotlights)
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Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing PerformanceJ. Am. Chem. Soc. 2017, 139, 11642-11645.
2024
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Cation Enrichment Promotes High-rate CO Electroreduction to C2+ Liquid ProductsChemSusChem 2024, , ASAP.
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Crystalline Texture Reengineering of Zinc Powder-Based Fibrous Anode for Remarkable Mechano-Electrochemical StabilityAdv. Mater. 2024, , ASAP.
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A metal-free cascaded process for efficient H2O2 photoproduction using conjugated carbonyl sitesNat. Commun. 2024, , ASAP.
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Unraveling the Potential Dependence of Active Structures and Reaction Mechanism of Ni‐based MOFs Electrocatalysts for Alkaline OERSmall 2024, , ASAP.
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Degradation mechanism and enhanced stability of the organolithium for pre-lithiationAdv. Energy Mater. 2024, , ASAP.
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Boosting the acidic water oxidation activity by an interfacial oxygen migration in rutile-1T-heterophase IrO2 catalystsNano Energy 2024, , ASAP.
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Real-space imaging for discovering a rotated node structure in metal-organic frameworkNat. Commun. 2024, 15, 6962.
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Aluminum Corrosion Chemistry in High-voltage Lithium Metal Batteries with LiFSI-based Ether ElectrolytesACS Appl. Mater. Interfaces. 2024, , ASAP.
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In-situ polymerized high-voltage solid-state lithium metal batteries with dual-reinforced stable interfacesACS Nano 2024, , ASAP.
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Acetonitrile-based Local High-Concentration Electrolytes for Advanced Lithium Metal BatteriesAdv. Mater. 2024, , ASAP.
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Locally Varying Surface Binding Affinity on Pd-Au Nanocrystals Enhances Electrochemical Ethanol Oxidation ActivityACS Nano 2024, , ASAP.
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Regulating Oxygen Vacancy of 3R Phase Iridium Oxide by Loading Platinum Nanoparticles for Efficient Hydrogen EvolutionACS Catal. 2024, , ASAP.
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Ultra Stable Zinc Anode Solid Electrolyte Interphase via Inner Helmholtz Plane EngineeringNat. Commun. 2024, , ASAP.
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Towards long-life 500 Wh kg−1 lithium metal pouch cells via compact ion-pair aggregate electrolyteNat. Energy 2024, , ASAP.
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Optimization of Lithium Metal Anode Performance: Investi-gating the Interfacial Dynamics and Reductive Mechanism of Asymmetric Sulfonylimide SaltsBatteries 2024, , ASAP.
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Modulating the Interfacial Microenvironment via Zwitterionic Additive for Long-Cycling Aqueous Zn-ion BatteriesSci. China Mater. 2024, , ASAP.
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Fast Interfacial Defluorination Kinetics Enables Stable Cycling of Low-Temperature Lithium Metal BatteriesJ. Am. Chem. Soc. 2024, , ASAP.
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Urea Synthesis via Electrocatalytic Oxidative Coupling of CO with NH3 on PtNat. Catal. 2024, , ASAP.
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Electrochemically activated Rh-O-Ni interfacial sites at Rh-Ni,P electrocatalyst for efficient alkaline hydrogen evolution reactionRare Metals 2024, , ASAP.
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Edge sites dominate the hydrogen evolution reaction on platinum nanocatalystsNat. Catal. 2024, , ASAP.
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Sulfur-tuned main-group Sb−N−C catalysts for selective 2-electron and 4-electron oxygen reductionAdv. Mater. 2024, , ASAP.
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Conversion mechanism of sulfur in room-temperature sodium-sulfur battery with carbonate-based electrolyteEnergy Storage Mater. 2024, , ASAP.
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Tailoring Localized Electrolyte via a Dual-Functional Protein Membrane Toward Stable Zn AnodesACS Nano 2024, , ASAP.
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Efficient Circularly Polarized Luminescence and Bright White Emission from Hybrid Indium-based Perovskites via Achiral Building BlocksAdv. Funct. Mater. 2024, , ASAP.
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Interfacial Polymerization Mechanisms Assisted Flame Retardancy Process of a Low-Flammable Electrolytes on Lithium AnodeJ. Colloid Interface Sci. 2024, 660, 545-554.
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Nitrogen contained Rhodium Nanosheet Catalysts for Efficient Hydrazine Oxidation ReactionAppl. Catal. B 2024, 343, 123561.
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Layered Quasi-Nevskite Metastable-Phase Cobalt Oxide Accelerates Alkaline Oxygen Evolution Reaction KineticsACS Nano 2024, , ASAP.
2023
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In situ Imaging of the Atomic Phase Transition Dynamics in Metal Halide PerovskitesNat. Commun. 2023, 14, 7142.
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A Holistic Additive Protocol Steers Dendrite-Free Zn(101) Orientational ElectrodepositionSmall 2023, , ASAP.
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Understanding steric hindrance effect of solvent molecule in localized high-concentration electrolyte for lithium metal batteriesCarbon Neutrality 2023, 2, 34.
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Unraveling the Solvent Effect on Solid-Electrolyte Interphase Formation for Sodium Metal BatteriesAngew. Chem. Int. Ed. 2023, 62, e202313447.
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Atomically unraveling the structural evolution of surfaces and interfaces in metal halide perovskite quantum dotsAdv. Mater. 2023, 35, 2300653.
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Efficient CO Electroreduction to Methanol by CuRh Alloys with Isolated Rh SitesACS Catal. 2023, 13, 7170–7177.
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Impact of Lithium Nitrate Additives on the Solid Electrolyte Interphase in Lithium Metal BatteriesChinese J. Struc. Chem. 2023, , ASAP.
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Fine-Tuned Molecular Design toward a Stable Solid Electrolyte Interphase on a Lithium Metal Anode from in silico SimulationMater. Today Chem. 2023, 33, 101735.
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Elucidating Solid Electrolyte Interphase Formation in Sodium-Based Batteries: Key Reductive Reactions and Inorganic CompositionJ. Mater. Chem. A 2023, 11, 14640-14645.
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Regulating the Inner Helmholtz Plane with a High Donor Additive for Efficient Anode Reversibility in Aqueous Zn-Ion BatteriesAngew. Chem., Int. Ed. 2023, 62, e202302302.
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Precisely Optimizing Polysulfides Adsorption and Conversion by Local Coordination Engineering for High-Performance Li-S BatteriesNano Energy 2023, 110, 108353.
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Programmable Synthesis of High-Entropy Nanoalloys for Efficient Ethanol Oxidation ReactionACS Nano 2023, 17, 13659–13671.
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Stable and oxidative charged Ru enhance the acidic oxygen evolution reaction activity in two-dimensional ruthenium-iridium oxideNat. Commun. 2023, 14, 5365.
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Far-from-equilibrium electrosynthesis ramifies high-entropy alloy for alkaline hydrogen evolutionJ. Mater. Sci. Technol. 2023, 166, 234-240.
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The operation active sites of O2 reduction to H2O2 over ZnOEnergy Environ. Sci. 2023, 16, 3526-3533.
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Metastable Hexagonal Phase SnO2 Nanoribbons with Active Edge Sites for Efficient Hydrogen Peroxide Electrosynthesis in Neutral MediaAngew. Chem., Int. Ed. 2023, 135, e202218924.
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Origin of dendrite-free lithium deposition in concentrated electrolytesNat. Commun. 2023, 14, 2655.
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Preferential Decomposition of the Major Anion in a Dual-Salt Electrolyte Facilitates the Formation of Organic-Inorganic Composite Solid Electrolyte InterphaseJ. Chem. Phys. 2023, 158, 104704.
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Temperature-dependent interphase formation and Li+ transport in lithium metal batteriesNat. Commun. 2023, 14, 4474.
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Lattice and Surface Engineering of Ruthenium Nanostructures for Enhanced Hydrogen Oxidation CatalysisAdv. Funct. Mater. 2023, 33, 2210328.
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Nanoconfined molecular catalysts in integrated gas diffusion electrodes for high-current-density CO2 electroreductionAdv. Funct. Mater. 2023, 33, 2301334.
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Pre-activation of CO2 at Cobalt Phthalocyanine-Mg(OH)2 Interface for Enhanced Turnover RateAdv. Funct. Mater. 2023, 33, 2214609.
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The lattice strain dominated catalytic activity in single-metal nanosheetsJ. Mater. Chem. A 2023, 11, 4037-4044.
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Molecular-Crowding Effect Mimicking Cold-Resistant Plants to Stabilize the Zinc Anode with Wider Service Temperature RangeAdv. Mater. 2023, 35, 2208237.
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Coherent Hexagonal Platinum Skin on Nickel Nanocrystals for Enhanced Hydrogen Evolution ActivityNat. Commun. 2023, 14, 2424.
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Atomistic Mechanisms for catalytic transformations of NO to NH3, N2O, and N2 by PdChin. J. Chem. Phys 2023, 36, 94-102.
2022
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Machine Learning Predicts the X-ray Photoelectron Spectroscopy of the Solid Electrolyte Interface of Lithium Metal BatteryJ. Phys. Chem. Lett. 2022, 13, 8047–8054.
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DFT-ReaxFF Hybrid Molecular Dynamics Investigation of the Decomposition Effects of Localized High-Concentration Electrolyte in Lithium Metal Batteries: LiFSI/DME/TFEOPhys. Chem. Chem. Phys. 2022, 24, 18684-18690.
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Enhanced electroreduction of CO2 to C2+ products on heterostructured Cu/oxide electrodesChem 2022, 8, 2148-2162.
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Unveiling the Local Structure and Electronic Properties of PdBi Surface Alloy for Selective Hydrogenation of PropyneACS Nano 2022, 16, 16869-16879.
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Origin of the exceptional selectivity of NaA zeolite for the radioactive isotope of 90Sr2+Inorg. Chem. Front. 2022, 9, 6258-6270.
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Promoting Mechanistic Understanding of Lithium Deposition and Solid-Electrolyte Interphase (SEI) Formation Using Advanced Characterization and Simulation Methods: Recent Progress, Limitations, and Future PerspectivesAdv. Energy Mater. 2022, 12, 2200398.
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Multiscale simulation of a solid electrolyte interphaseEnergy Storage Science and Technology 2022, 11, 921-928.多尺度模拟研究固体电解质界面
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Stimulating the Pre-Catalyst Redox Reaction and the Proton–Electron Transfer Process of Cobalt Phthalocyanine for CO2 ElectroreductionJ. Phys. Chem. C 2022, 126, 9665–9672.
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Boosting electrocatalytic CO2–to–ethanol production via asymmetric C–C couplingNat. Commun. 2022, 13, 3754.
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Determining the hydronium pKα at platinum surfaces and the effect on pH-dependent hydrogen evolution reaction kineticsProc. Natl. Acad. Sci. U.S.A. 2022, 119, e2208187119.(Zhong GY and Cheng T contributed equally)
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Formation of Linear Oligomers in Solid Electrolyte Interphase via Two-Electron Reduction of Ethylene CarbonateAdv. Theory Simul. 2022, 5, 2100612.
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Single-site Pt-doped RuO2 hollow nanospheres with interstitial C for high-performance acidic overall water splittingSci. Adv. 2022, 8, eabl9271.
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TiH2 Nanodots Exfoliated via Facile Sonication as Bifunctional Electrocatalysts for Li–S BatteriesACS Appl. Mater. Interfaces 2022, 14, 6937–6944.
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Harmonizing Graphene Laminate Spacing and Zinc-Ion Solvated Structure toward Efficient Compact Capacitive Charge StorageAdv. Funct. Mater 2022, 32, 2112151.
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Multiscale Simulation of Solid Electrolyte Interface Formation in Fluorinated Diluted Electrolytes with Lithium AnodesACS Appl. Mater. Interfaces 2022, 14, 7972–7979.
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From n-alkane to polyacetylene on Cu (110): Linkage modulation in Chain GrowthSci. China Chem. 2022, 65, 733–739.
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The exclusive surface and electronic effects of Ni on promoting the activity of Pt towards alkaline hydrogen oxidationNano Res. 2022, 15, 5865-5872.
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Ligand-Mediated Self-Terminating Growth of Single-Atom Pt on Au Nanocrystals for Improved Formic Acid Oxidation ActivityAdv. Energy Mater. 2022, 12, 2103195.
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Rh/RhOx nanosheets as pH-universal bifunctional catalysts for hydrazine oxidation and hydrogen evolution reactionsJ. Mater. Chem. A 2022, 10, 1891-1898.
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Reduction Mechanism of Solid Electrolyte Interphase Formation on Lithium Metal Anode: Fluorine-rich ElectrolyteJ. Electrochem. Soc. 2022, 169, 010503.
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In situ formation of circular and branched oligomers in a localized high concentration electrolyte at the lithium-metal solid electrolyte interphase: a hybrid ab initio and reactive molecular dynamics studyJ. Mater. Chem. A 2022, 10, 632-639.
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Promoting nickel oxidation state transitions in single-layer NiFeB hydroxide nanosheets for efficient oxygen evolutionNat. Commun. 2022, 13, 6094.
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Molecular Understanding of Interphase Formation via Operando Polymerization on Lithium Metal AnodeCell Reports Physical Science 2022, 3, 101057.
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Au-activated N motifs in Non-coherent Cupric Porphyrin Metal Organic Frameworks for Promoting and Stabilizing Ethylene ProductionNat. Commun. 2022, 13, 63.
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Self-supported hierarchical crystalline carbon nitride arrays with triazine-heptazine heterojunctions for highly efficient photoredox catalysisChem. Eng. Sci. 2022, 435, 134865.
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In-silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS2Top. Catal. 2022, 65, 234–241.
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Assembling covalent organic framework membranes with superior ion exchange capacityNat. Commun. 2022, 13, 1020.
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Boosting hydrogen production with ultralow working voltage by selenium vacancy-enhanced ultrafine platinum-nickel nanowiresSmartMat 2022, 3, 130-141.
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Exceptionally active and stable RuO2 with interstitial carbon for water oxidation in acidChem 2022, 8, 1673-1687.
2021
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Hofmann-Type Metal–Organic Framework Nanosheets for Oxygen EvolutionACS Appl. Nano Mater. 2021, 4, 14161–14168.
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Facet-selective deposition of ultrathin Al2O3 on copper nanocrystals for highly stable CO2 electroreduction to ethyleneAngew. Chem. Int. Ed. 2021, 60, 24838-24843.
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Anomalous Size Effect of Pt Ultrathin Nanowires on Oxygen Reduction ReactionNano Lett. 2021, 21, 9354–9360.
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Multi-Scale Simulation Revealing the Decomposition Mechanism of Electrolyte on Lithium Metal ElectrodeJ. Electrochem. 2021, 28, 2105181.
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Reaction mechanism on Ni-C2-NS single-atom catalysis for the efficient CO2 reduction reactionJ. Exp. Nanosci. 2021, 16, 256-265.
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Predicted operando Polymerization at Lithium Anode via Boron InsertionACS Energy Lett. 2021, 6, 2320-2327.
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Core-shell nanoparticles with tensile strain enable highly efficient electrochemical ethanol oxidationJ. Mater. Chem. A 2021, 9, 15373-15380.
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Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamicsCarbon 2021, 183, 940-947.
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Bimetallic PdAu Nanoframes for Electrochemical H2O2 Production in AcidsACS Mater. Lett. 2021, 3, 996-1002.
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The inorganic cation-tailored “trapdoor” effect of silicoaluminophosphate zeolite for highly selective CO2 separationChem. Sci. 2021, 12, 8803-8810.
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Ultrathin Pt-Cu-Ni Ternary Alloy Nanowires with Multimetallic Interplay for Boosted Methanol Oxidation ActivityACS Appl. Energy Mater. 2021, 4, 6824-6832.
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Insights into the pH-dependent Behavior of N-Doped Carbons for the Oxygen Reduction Reaction by First-Principles CalculationsJ. Phys. Chem. C 2021, 125, 26429–26436.
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Approaching 100% Selectivity at Low Potential on Ag for Electrochemical CO2 Reduction to CO Using a Surface AdditiveACS Catal. 2021, 11, 9034-9042.
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Sulfur-doped Graphene Anchoring of Ultrafine Au25 Nanoclusters for ElectrocatalysisNano Res. 2021, 14, 3509–3513.
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Pathway of in situ Polymerization of 1,3-dioxolane in LiPF6 Electrolyte on Li Metal AnodeMater. Today Energy 2021, 21, 100730.
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Predictions of Chemical Shifts for Reactive Intermediates in CO2 Reduction under operando ConditionsACS Appl. Mater. Interfaces 2021, 13, 31554-31560.
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Effects of High and Low Salt Concentrations in Electrolytes at Lithium–Metal Anode Surfaces Using DFT-ReaxFF Hybrid Molecular Dynamics MethodJ. Phys. Chem. Lett. 2021, 12, 2922–2929.
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The DFT-ReaxFF Hybrid Reactive Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at a Lithium–Metal Anode SurfaceJ. Phys. Chem. Lett. 2021, 12, 1300-1306.
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Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End SimulationJ. Am. Chem. Soc. 2021, 143, 5355–5363.
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Selective CO2 Electrochemical Reduction Enabled by a Tricomponent Copolymer Modifier on a Copper SurfaceJ. Am. Chem. Soc. 2021, 143, 2857–2865.
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Trifluorinated Keto–Enol Tautomeric Switch in Probing Domain Rotation of a G Protein-Coupled ReceptorBioconjugate Chem. 2021, 32, 99-105.
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Synergized Cu/Pb Core/Shell Electrocatalyst for High-Efficiency CO2 Reduction to C2+ LiquidsACS Nano 2021, 15, 1039–1047.
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Efficient Direct H2O2 Synthesis Enabled by PdPb Nanorings via Inhibiting the O−O Bond Cleavage in O2 and H2O2ACS Catal. 2021, 11, 1106–1118.
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Alloying Nickel with Molybdenum Significantly Accelerates Alkaline Hydrogen ElectrocatalysisAngew. Chem. Int. Ed. 2021, 60, 5771-5777.
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Fastening Brˉ ions at Copper-Molecule Interface Enables Highly Efficient Electroreduction of CO2 to EthanolACS Energy Lett. 2021, 6, 437–444.
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Bioinspired Activation of N2 on Asymmetrical Coordinated Fe grafted 1T MoS2 at Room TemperatureChin. J. Chem. 2021, 39, 1898-1904.
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London Dispersion Corrections to Density Functional Theory for Transition Metals Based on Fitting to Experimental Temperature-Programmed Desorption of Benzene MonolayersJ. Phys. Chem. Lett 2021, 12, 73–79.
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Theoretical Research on the Electroreduction of Carbon DioxideActa Phys. -Chim. Sin. 2021, 37, 2010040.
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Controllable CO adsorption determines ethylene and methane productions from CO2 electroreductionSci. Bull 2021, 66, 62-68.
2020
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Compressed Intermetallic PdCu for Enhanced ElectrocatalysisACS Energy Lett. 2020, 5, 3672–3680.
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Te-Doped Pd Nanocrystal for Electrochemical Urea Production by Efficiently Coupling Carbon Dioxide Reduction with Nitrite ReductionNano Lett. 2020, 20, 8282–8289.
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Bismuth Oxyhydroxide-Pt Inverse Interface for Enhanced Methanol Electrooxidation PerformanceNano Lett. 2020, 20, 7751–7759.
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N-modulated Cu+ for efficient electrochemical carbon monoxide reduction to acetateSci. China Mater. 2020, 63, 2606–2612.
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Highly Selective Electrocatalytic Reduction of CO2 into Methane on Cu–Bi NanoalloysJ. Phys. Chem. Lett. 2020, 11, 7261–7266.
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Highly Active and Stable Stepped Cu Surface for Enhanced Electrochemical CO2 Reduction to C2H4Nat. Catal. 2020, 3, 804–812.
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Surface engineering of RhOOH nanosheets promotes hydrogen evolution in alkalineNano Energy 2020, 78, 105224.
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Synergy between a Silver–Copper Surface Alloy Composition and Carbon Dioxide Adsorption and ActivationACS Appl. Mater. Interfaces 2020, 12, 25374–25382.
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Atomistic Explanation of the Dramatically Improved Oxygen Reduction Reaction of Jagged Platinum Nanowires, 50 times better than PtJ. Am. Chem. Soc. 2020, 142, 8625-8632.
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A yolk–shell structured metal–organic framework with encapsulated iron-porphyrin and its derived bimetallic nitrogen-doped porous carbon for an efficient oxygen reduction reactionJ. Mater. Chem. A, 2020, 8, 9536-9544.
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tert-Butyl substituted hetero-donor TADF compounds for efficient solution-processed non-doped blue OLEDsJ. Mater. Chem. C, 2020, 8, 5769-5776.
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Customizable Ligand Exchange for Tailored Surface Property of Noble Metal NanocrystalsResearch 2020, 2020, 2131806.
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High-Performance Nondoped Blue Delayed Fluorescence Organic Light-Emitting Diodes Featuring Low Driving Voltage and High BrightnessAdv. Sci. 2020, 7, 1902508.
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Efficient Orange–Red Delayed Fluorescence Organic Light‐Emitting Diodes with External Quantum Efficiency over 26%Adv. Electron. Mater. 2020, 6, 1900843.
2019
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Design of a One-Dimensional Stacked Spin Peierls System with Room-Temperature Switching from Quantum Mechanical PredictionsJ. Phys. Chem. Lett. 2019, 10, 6432-6437.
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Weakening Hydrogen Adsorption on Nickel via Interstitial Nitrogen Doping Promotes Bifunctional Hydrogen Electrocatalysis in Alkaline SolutionEnergy Environ. Sci. 2019, 12, 3522-3529.
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Rational Molecular Design of Dibenzo[a,c]phenazine-based Thermally Activated Delayed Fluorescence Emitters for Orange-Red OLEDs with EQE up to 22.0%ACS Appl. Mater. Interfaces 2019, 11, 26144-26151.
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Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale SimulationsJ. Am. Chem. Soc. 2019, 141, 11651-11657.
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Formation of Carbon-Nitrogen Bonds in Carbon Monoxide ElectrolysisNat. Chem. 2019, 11, 846-851.(Jouny M, Lv JJ, and Cheng T contributed equally)
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Benzo-Fused Periacenes or Double Helicenes? Different Cy-clodehydrogenation Pathways on Surface and in SolutionJ. Am. Chem. Soc. 2019, 141, 7399-7406.
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Single-atom tailoring of platinum nanocatalysts for high-performance multifunctional electrocatalysisNat. Catal. 2019, 2, 495–503.(Li MF, Duanmu KN, Wan CZ and Cheng T contributed equally)
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Electrocatalysis at Organic-Metal Interfaces: Identification of Structure-Reactivity Relationships for CO2 Reduction at Modified Cu SurfacesJ. Am. Chem. Soc 2019, 141, 7355–7364.
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Dramatic Differences in Carbon Dioxide Adsorption and Initial Steps of Reduction Between Silver and CopperNat. Commun. 2019, 10, 1875.
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Reaction Intermediates During Operando Electrocatalysis Identified from Full Solvent Quantum Mechanics Molecular DynamicsProc. Natl. Acad. Sci. U.S.A. 2019, 116, 7718-7722.
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Discrete Dimers of Redox-Active and Fluorescent Perylene Diimide-Based Rigid Isosceles Triangles in the Solid StateJ. Am. Chem. Soc. 2019, 141, 1290–1303.
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A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low OverpotentialsAdv. Mater. 2019, 31, 1805405.
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First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decompositionProc. Natl. Acad. Sci. U.S.A. 2019, 116, 18202-18208.
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First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfacesProc. Natl. Acad. Sci. U.S.A. 2019, 116, 18193-18201.
2018
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Identification of the Selective Sites for Electrochemical Reduction of CO to C2+ Products on Copper Nanoparticles by Combining Reactive Force Fields, Density Functional Theory, and Machine LearningACS Energy Lett. 2018, 3, 2983–2988.
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Molecular Russian DollsNat. Commun. 2018, 9, 5275.
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Neighboring Component Effect in a Tri-stable [2]RotaxaneJ. Am. Chem. Soc. 2018, 140, 13827–13834.
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In silico Optimization of Organic-inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic SolutionJ. Phys. Chem. C 2018, 122, 20918-20922.
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Electrochemical CO Reduction Builds Solvent Water into Oxygenate ProductsJ. Am. Chem. Soc. 2018, 140, 9337-9340.(Lum YW and Cheng T contributed equally)
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Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH.J. Am. Chem. Soc. 2018, 140, 7787-7790.(J. Am. Chem. Soc. Spotlights)
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Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive IntermediatesJ. Phys. Chem. Lett. 2018, 9, 3057-3061.
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Ordered Three-fold Symmetric Graphene Oxide/Buckled Graphene/Graphene Heterostructures on MgO (111) by Carbon Molecular Beam EpitaxyJ. Mater. Chem. C 2018, 6, 4225-4233.(Ladewig C and Cheng T contributed equally)
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Reaction mechanisms and sensitivity of silicon nitrocarbamate and related systems from quantum mechanics reaction dynamicsJ. Mater. Chem. A 2018, 6, 5082-5097.(2018 Journal of Materials Chemistry A HOT Papers)
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Pb-Activated Amine-Assisted Photocatalytic Hydrogen Evolution Reaction on Organic–Inorganic PerovskitesJ. Am. Chem. Soc. 2018, 140, 1994–1997.(J. Am. Chem. Soc. Cover Publication)
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Predicted Detonation Properties at the Chapman-Jouguet State for Proposed Energetic Materials (MTO and MTO3N) from Combined ReaxFF and Quantum Mechanics Reactive DynamicsPhys. Chem. Chem. Phys. 2018, 20, 3953-3969.
2017
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Bulk Properties of Amorphous Lithium DendritesECS Trans. 2017, 80, 365-370.
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Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold-iron Core-shell NanoparticlesJ. Am. Chem. Soc. 2017, 139, 15608–15611.(Sun K and Cheng T contributed equally)(J. Am. Chem. Soc. Cover Publication)
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Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing PerformanceJ. Am. Chem. Soc. 2017, 139, 11642-11645.
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Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold NanoparticlesJ. Phys. Chem. Lett. 2017, 8, 3317-3320.
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Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li6PS5Cl-Electrolyte InterfaceACS Energy Lett. 2017, 2, 1454-1459.
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Reactive Molecular Dynamics Simulations to Understand Mechanical Response of Thaumasite under Temperature and Strain Rate EffectsJ. Phys. Chem. A 2017, 121, 4688-4697.
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Epitaxial Growth of Cobalt Oxide Phases on Ru(0001) for Spintronic Device ApplicationsSemicond. Sci. Technol. 2017, 32, 095011.
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The Cu Metal Embedded in Oxidized Matrix Catalyst to Promote CO2 Activation and CO Dimerization for Efficient and Selective Electrochemical Reduction of CO2Proc. Natl. Acad. Sci. U.S.A. 2017, 114, 6685-6688.
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Subsurface Oxide Plays a Critical Role in CO2 Activation by Copper (111) Surfaces to Form Chemisorbed CO2, the First Step in Reduction of CO2Proc. Natl. Acad. Sci. U.S.A. 2017, 114, 6706-6711.
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Intramolecular Energy and Electron Transfer Within a Diazaperopyrenium-Based CyclophaneJ. Am. Chem. Soc. 2017, 139, 4107-4116.
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Size-Matched Radical MultivalencyJ. Am. Chem. Soc. 2017, 139, 3986-3998.
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Full Atomistic Reaction Mechanism with Kinetics for CO Reduction on Cu(100) from ab initio Molecular Dynamics Free-energy Calculations at 298 K.Proc. Natl. Acad. Sci. U.S.A. 2017, 114, 1795-1800.(direct submission)
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Mechanism and Kinetics of the Electrocatalytic Reaction Responsible for the High Cost of Hydrogen Fuel CellsPhys. Chem. Chem. Phys. 2017, 19, 2666-2673.(2017 PCCP HOT Articles)
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Atomistic Mechanisms Underlying Selectivities in C1 and C2 Products from Electrochemical Reduction of CO on Cu(111)J. Am. Chem. Soc. 2017, 139, 130-136.
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Nucleation of Graphene Layers On Magnetic Oxides: Co3O4 (111) and Cr2O3 (0001) from Theory and ExperimentJ. Phys. Chem. Lett. 2017, 8, 188-192.(Beatty J and Cheng T contributed equally)
2016
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Ultrafine Jagged Platinum Nanowires Enable Ultrahigh Mass Activity for the Oxygen Reduction ReactionScience 2016, 354, 1414-1419.
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Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit WaterJ. Am. Chem. Soc. 2016, 138, 13802-13805.(Reported by "JCAP highlight" with linkage below)
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Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic ComplexesJ. Am. Chem. Soc. 2016, 138, 8288-8300.
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Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu(111)J. Am. Chem. Soc. 2016, 138, 483-486.
2015
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Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0J. Phys. Chem. Lett. 2015, 6, 4767-4773.
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Annealing Kinetics of Electrodeposited Lithium DendritesJ. Chem. Phys. 2015, 143, 134701.(reported by AIP publishing "Extending a Battery's Lifetime with Heat")
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Rescaling of Metal Oxide Nanocrystals for Energy Storage Having High Capacitance and Energy Density with Robust Cycle LifeProc. Natl. Acad. Sci. U.S.A. 2015, 112, 7914-7919.
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Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6 Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics SimulationsJ. Phys. Chem. C 2015, 119, 2290-2296.
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Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics SimulationsJ. Phys. Chem. C 2015, 119, 2196-2207.(An Q and Cheng T contributed equally)
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Reaction Mechanism from Quantum Molecular Dynamics for the Initial Thermal Decomposition of 2, 4, 6-triamino-1, 3, 5-triazine-1, 3, 5-trioxide (MTO) and 2, 4, 6-trinitro-1, 3, 5-triazine-1, 3, 5-trioxide (MTO3N), Promising Green Energetic MaterialsJ. Mater. Chem. A 2015, 3, 12044-12050.
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Initial Decomposition Reaction of Di-tetrazine-tetroxide (Dtto) from Quantum Molecular Dynamics: Implications for a Promising Energetic MaterialJ. Mater. Chem. A 2015, 3, 1972-1978.
2014
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Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum MechanicsJ Phys. Chem. C 2014, 118, 27175-27181.
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Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron CarbidePhys. Rev. Lett. 2014, 113, 095501.
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Deformation Induced Solid–Solid Phase Transitions in Gamma BoronChem. Mater. 2014, 26, 4289-4298.
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Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen CombustionJ. Am. Chem. Soc. 2014, 136, 9434-9442.
before 2014
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Adsorption of Ethanol Vapor on Mica Surface under Different Relative Humidities: A Molecular Simulation StudyJ. Phys. Chem. C 2012, 116, 16436-16446.
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Prediction of the Mutual Solubility of Water and Dipropylene Glycol Dimethyl Ether Using Molecular Dynamics SimulationFluid Phase Equilibria. 2012, 314, 1-6.
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Molecular Engineering of Microporous Crystals: (Iv) Crystallization Process of Microporous Aluminophosphate Alpo4-11Micropor. Mesopor. Mater. 2012, 152, 190-207.
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Classic Force Field for Predicting Surface Tension and Interfacial Properties of Sodium Dodecyl SulfateJ. Phys. Chem. B 2010, 114, 13736-13744.
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On the Accuracy of Predicting Shear Viscosity of Molecular Liquids Using the Periodic Perturbation MethodJ. Chem. Phys. 2008, 129, 144501.
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One Force Field for Predicting Multiple Thermodynamic Properties of Liquid and Vapor Ethylene OxideFluid Phase Equilib. 2008, 274, 36-43.