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Biography
- Department:Institute of Functional Nano & Soft Materials
- Tel:
- Gender:male
- Email:tcheng@suda.edu.cn
- Post:
- Office Location:912-413
- Graduate School:Shanghai Jiao Tong University
- Address:199 Ren ai Rd
- Degree:Ph. D.
- PostCode:215123
- Academic Credentials:
Education
2009.9 - 2012.9
Ph.D.in Chemistry
School of Chemistry and Chemical Engineering (SCCE)
Shanghai Jiao Tong University (SJTU)
Advisor: Prof. Huai Sun
Professional Experiences
2018.11 - now
Professor
Institute of Functional Nano & Soft Materials (FUNSOM),
Soochow University2015.10 - 2018.10
Research Scientist
Joint Center for Artificial Photosynthesis, Caltech2012.10.24 - 2015.10.26
Postdoc
Materials and Process Simulation Center, Caltech
Division of Chemistry and Chemical Engineering, Caltech
with Prof. William A Goddard III
Overview
Professional Service
Research
Teaching
Projects
Publications
Selected
- Predicted operando Polymerization at Lithium Anode via Boron InsertionACS Energy Lett. 2021, 6, 2320.
- 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.
- Reaction Intermediates During Operando Electrocatalysis Identified from Full Solvent Quantum Mechanics Molecular DynamicsProc. Natl. Acad. Sci. U.S.A. 2019, 116, 7718-7722.
- 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)
- Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing PerformanceJ. Am. Chem. Soc. 2017, 139, 11642-11645.
2024
- In-situ polymerized high-voltage solid-state lithium metal batteries with dual-reinforced stable interfacesACS Nano 2024, , ASAP.
- Acetonitrile-based Local High-Concentration Electrolytes for Advanced Lithium Metal BatteriesAdv. Mater. 2024, , ASAP.
- Locally Varying Surface Binding Affinity on Pd-Au Nanocrystals Enhances Electrochemical Ethanol Oxidation ActivityACS Nano 2024, , ASAP.
- Regulating Oxygen Vacancy of 3R Phase Iridium Oxide by Loading Platinum Nanoparticles for Efficient Hydrogen EvolutionACS Catal. 2024, , ASAP.
- Ultra Stable Zinc Anode Solid Electrolyte Interphase via Inner Helmholtz Plane EngineeringNat. Commun. 2024, , ASAP.
- Towards long-life 500 Wh kg−1 lithium metal pouch cells via compact ion-pair aggregate electrolyteNat. Energy 2024, , ASAP.
- Optimization of Lithium Metal Anode Performance: Investi-gating the Interfacial Dynamics and Reductive Mechanism of Asymmetric Sulfonylimide SaltsBatteries 2024, , ASAP.
- Modulating the Interfacial Microenvironment via Zwitterionic Additive for Long-Cycling Aqueous Zn-ion BatteriesSci. China Mater. 2024, , ASAP.
- Fast Interfacial Defluorination Kinetics Enables Stable Cycling of Low-Temperature Lithium Metal BatteriesJ. Am. Chem. Soc. 2024, , ASAP.
- Urea Synthesis via Electrocatalytic Oxidative Coupling of CO with NH3 on PtNat. Catal. 2024, , ASAP.
- Electrochemically activated Rh-O-Ni interfacial sites at Rh-Ni,P electrocatalyst for efficient alkaline hydrogen evolution reactionRare Metals 2024, , ASAP.
- Edge sites dominate the hydrogen evolution reaction on platinum nanocatalystsNat. Catal. 2024, , ASAP.
- Sulfur-tuned main-group Sb−N−C catalysts for selective 2-electron and 4-electron oxygen reductionAdv. Mater. 2024, , ASAP.
- Conversion mechanism of sulfur in room-temperature sodium-sulfur battery with carbonate-based electrolyteEnergy Storage Mater. 2024, , ASAP.
- Tailoring Localized Electrolyte via a Dual-Functional Protein Membrane Toward Stable Zn AnodesACS Nano 2024, , ASAP.
- Efficient Circularly Polarized Luminescence and Bright White Emission from Hybrid Indium-based Perovskites via Achiral Building BlocksAdv. Funct. Mater. 2024, , ASAP.
- Interfacial Polymerization Mechanisms Assisted Flame Retardancy Process of a Low-Flammable Electrolytes on Lithium AnodeJ. Colloid Interface Sci. 2024, 660, 545-554.
- Nitrogen contained Rhodium Nanosheet Catalysts for Efficient Hydrazine Oxidation ReactionAppl. Catal. B 2024, 343, 123561.
- Layered Quasi-Nevskite Metastable-Phase Cobalt Oxide Accelerates Alkaline Oxygen Evolution Reaction KineticsACS Nano 2024, , ASAP.
2023
- In situ Imaging of the Atomic Phase Transition Dynamics in Metal Halide PerovskitesNat. Commun. 2023, 14, 7142.
- A Holistic Additive Protocol Steers Dendrite-Free Zn(101) Orientational ElectrodepositionSmall 2023, , ASAP.
- Understanding steric hindrance effect of solvent molecule in localized high-concentration electrolyte for lithium metal batteriesCarbon Neutrality 2023, 2, 34.
- Unraveling the Solvent Effect on Solid-Electrolyte Interphase Formation for Sodium Metal BatteriesAngew. Chem. Int. Ed. 2023, 62, e202313447.
- Atomically unraveling the structural evolution of surfaces and interfaces in metal halide perovskite quantum dotsAdv. Mater. 2023, 35, 2300653.
- Efficient CO Electroreduction to Methanol by CuRh Alloys with Isolated Rh SitesACS Catal. 2023, 13, 7170–7177.
- Impact of Lithium Nitrate Additives on the Solid Electrolyte Interphase in Lithium Metal BatteriesChinese J. Struc. Chem. 2023, , ASAP.
- Fine-Tuned Molecular Design toward a Stable Solid Electrolyte Interphase on a Lithium Metal Anode from in silico SimulationMater. Today Chem. 2023, 33, 101735.
- Elucidating Solid Electrolyte Interphase Formation in Sodium-Based Batteries: Key Reductive Reactions and Inorganic CompositionJ. Mater. Chem. A 2023, 11, 14640-14645.
- 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.
- Precisely Optimizing Polysulfides Adsorption and Conversion by Local Coordination Engineering for High-Performance Li-S BatteriesNano Energy 2023, 110, 108353.
- Programmable Synthesis of High-Entropy Nanoalloys for Efficient Ethanol Oxidation ReactionACS Nano 2023, 17, 13659–13671.
- Stable and oxidative charged Ru enhance the acidic oxygen evolution reaction activity in two-dimensional ruthenium-iridium oxideNat. Commun. 2023, 14, 5365.
- Far-from-equilibrium electrosynthesis ramifies high-entropy alloy for alkaline hydrogen evolutionJ. Mater. Sci. Technol. 2023, 166, 234-240.
- The operation active sites of O2 reduction to H2O2 over ZnOEnergy Environ. Sci. 2023, 16, 3526-3533.
- Metastable Hexagonal Phase SnO2 Nanoribbons with Active Edge Sites for Efficient Hydrogen Peroxide Electrosynthesis in Neutral MediaAngew. Chem., Int. Ed. 2023, 135, e202218924.
- Origin of dendrite-free lithium deposition in concentrated electrolytesNat. Commun. 2023, 14, 2655.
- 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.
- Temperature-dependent interphase formation and Li+ transport in lithium metal batteriesNat. Commun. 2023, 14, 4474.
- Lattice and Surface Engineering of Ruthenium Nanostructures for Enhanced Hydrogen Oxidation CatalysisAdv. Funct. Mater. 2023, 33, 2210328.
- Nanoconfined molecular catalysts in integrated gas diffusion electrodes for high-current-density CO2 electroreductionAdv. Funct. Mater. 2023, 33, 2301334.
- Pre-activation of CO2 at Cobalt Phthalocyanine-Mg(OH)2 Interface for Enhanced Turnover RateAdv. Funct. Mater. 2023, 33, 2214609.
- The lattice strain dominated catalytic activity in single-metal nanosheetsJ. Mater. Chem. A 2023, 11, 4037-4044.
- Molecular-Crowding Effect Mimicking Cold-Resistant Plants to Stabilize the Zinc Anode with Wider Service Temperature RangeAdv. Mater. 2023, 35, 2208237.
- Coherent Hexagonal Platinum Skin on Nickel Nanocrystals for Enhanced Hydrogen Evolution ActivityNat. Commun. 2023, 14, 2424.
- Atomistic Mechanisms for catalytic transformations of NO to NH3, N2O, and N2 by PdChin. J. Chem. Phys 2023, 36, 94-102.
2022
- Machine Learning Predicts the X-ray Photoelectron Spectroscopy of the Solid Electrolyte Interface of Lithium Metal BatteryJ. Phys. Chem. Lett. 2022, 13, 8047–8054.
- 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.
- Enhanced electroreduction of CO2 to C2+ products on heterostructured Cu/oxide electrodesChem 2022, 8, 2148-2162.
- Unveiling the Local Structure and Electronic Properties of PdBi Surface Alloy for Selective Hydrogenation of PropyneACS Nano 2022, 16, 16869-16879.
- Origin of the exceptional selectivity of NaA zeolite for the radioactive isotope of 90Sr2+Inorg. Chem. Front. 2022, 9, 6258-6270.
- 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.
- 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
- 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.
- Boosting electrocatalytic CO2–to–ethanol production via asymmetric C–C couplingNat. Commun. 2022, 13, 3754.
- 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)
- Formation of Linear Oligomers in Solid Electrolyte Interphase via Two-Electron Reduction of Ethylene CarbonateAdv. Theory Simul. 2022, 5, 2100612.
- Single-site Pt-doped RuO2 hollow nanospheres with interstitial C for high-performance acidic overall water splittingSci. Adv. 2022, 8, eabl9271.
- TiH2 Nanodots Exfoliated via Facile Sonication as Bifunctional Electrocatalysts for Li–S BatteriesACS Appl. Mater. Interfaces 2022, 14, 6937–6944.
- Harmonizing Graphene Laminate Spacing and Zinc-Ion Solvated Structure toward Efficient Compact Capacitive Charge StorageAdv. Funct. Mater 2022, 32, 2112151.
- Multiscale Simulation of Solid Electrolyte Interface Formation in Fluorinated Diluted Electrolytes with Lithium AnodesACS Appl. Mater. Interfaces 2022, 14, 7972–7979.
- From n-alkane to polyacetylene on Cu (110): Linkage modulation in Chain GrowthSci. China Chem. 2022, 65, 733–739.
- The exclusive surface and electronic effects of Ni on promoting the activity of Pt towards alkaline hydrogen oxidationNano Res. 2022, 15, 5865-5872.
- Ligand-Mediated Self-Terminating Growth of Single-Atom Pt on Au Nanocrystals for Improved Formic Acid Oxidation ActivityAdv. Energy Mater. 2022, 12, 2103195.
- Rh/RhOx nanosheets as pH-universal bifunctional catalysts for hydrazine oxidation and hydrogen evolution reactionsJ. Mater. Chem. A 2022, 10, 1891-1898.
- Reduction Mechanism of Solid Electrolyte Interphase Formation on Lithium Metal Anode: Fluorine-rich ElectrolyteJ. Electrochem. Soc. 2022, 169, 010503.
- 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.
- Promoting nickel oxidation state transitions in single-layer NiFeB hydroxide nanosheets for efficient oxygen evolutionNat. Commun. 2022, 13, 6094.
- Molecular Understanding of Interphase Formation via Operando Polymerization on Lithium Metal AnodeCell Reports Physical Science 2022, 3, 101057.
- Au-activated N motifs in Non-coherent Cupric Porphyrin Metal Organic Frameworks for Promoting and Stabilizing Ethylene ProductionNat. Commun. 2022, 13, 63.
- Self-supported hierarchical crystalline carbon nitride arrays with triazine-heptazine heterojunctions for highly efficient photoredox catalysisChem. Eng. Sci. 2022, 435, 134865.
- In-silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS2Top. Catal. 2022, 65, 234–241.
- Assembling covalent organic framework membranes with superior ion exchange capacityNat. Commun. 2022, 13, 1020.
- Boosting hydrogen production with ultralow working voltage by selenium vacancy-enhanced ultrafine platinum-nickel nanowiresSmartMat 2022, 3, 130-141.
- Exceptionally active and stable RuO2 with interstitial carbon for water oxidation in acidChem 2022, 8, 1673-1687.
2021
- Hofmann-Type Metal–Organic Framework Nanosheets for Oxygen EvolutionACS Appl. Nano Mater. 2021, 4, 14161–14168.
- Facet-selective deposition of ultrathin Al2O3 on copper nanocrystals for highly stable CO2 electroreduction to ethyleneAngew. Chem. Int. Ed. 2021, 60, 24838-24843.
- Anomalous Size Effect of Pt Ultrathin Nanowires on Oxygen Reduction ReactionNano Lett. 2021, 21, 9354–9360.
- Multi-Scale Simulation Revealing the Decomposition Mechanism of Electrolyte on Lithium Metal ElectrodeJ. Electrochem. 2021, 28, 2105181.
- Reaction mechanism on Ni-C2-NS single-atom catalysis for the efficient CO2 reduction reactionJ. Exp. Nanosci. 2021, 16, 256-265.
- Predicted operando Polymerization at Lithium Anode via Boron InsertionACS Energy Lett. 2021, 6, 2320-2327.
- Core-shell nanoparticles with tensile strain enable highly efficient electrochemical ethanol oxidationJ. Mater. Chem. A 2021, 9, 15373-15380.
- Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamicsCarbon 2021, 183, 940-947.
- Bimetallic PdAu Nanoframes for Electrochemical H2O2 Production in AcidsACS Mater. Lett. 2021, 3, 996-1002.
- The inorganic cation-tailored “trapdoor” effect of silicoaluminophosphate zeolite for highly selective CO2 separationChem. Sci. 2021, 12, 8803-8810.
- Ultrathin Pt-Cu-Ni Ternary Alloy Nanowires with Multimetallic Interplay for Boosted Methanol Oxidation ActivityACS Appl. Energy Mater. 2021, 4, 6824-6832.
- 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.
- Approaching 100% Selectivity at Low Potential on Ag for Electrochemical CO2 Reduction to CO Using a Surface AdditiveACS Catal. 2021, 11, 9034-9042.
- Sulfur-doped Graphene Anchoring of Ultrafine Au25 Nanoclusters for ElectrocatalysisNano Res. 2021, 14, 3509–3513.
- Pathway of in situ Polymerization of 1,3-dioxolane in LiPF6 Electrolyte on Li Metal AnodeMater. Today Energy 2021, 21, 100730.
- Predictions of Chemical Shifts for Reactive Intermediates in CO2 Reduction under operando ConditionsACS Appl. Mater. Interfaces 2021, 13, 31554-31560.
- 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.
- 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.
- Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End SimulationJ. Am. Chem. Soc. 2021, 143, 5355–5363.
- Selective CO2 Electrochemical Reduction Enabled by a Tricomponent Copolymer Modifier on a Copper SurfaceJ. Am. Chem. Soc. 2021, 143, 2857–2865.
- Trifluorinated Keto–Enol Tautomeric Switch in Probing Domain Rotation of a G Protein-Coupled ReceptorBioconjugate Chem. 2021, 32, 99-105.
- Synergized Cu/Pb Core/Shell Electrocatalyst for High-Efficiency CO2 Reduction to C2+ LiquidsACS Nano 2021, 15, 1039–1047.
- Efficient Direct H2O2 Synthesis Enabled by PdPb Nanorings via Inhibiting the O−O Bond Cleavage in O2 and H2O2ACS Catal. 2021, 11, 1106–1118.
- Alloying Nickel with Molybdenum Significantly Accelerates Alkaline Hydrogen ElectrocatalysisAngew. Chem. Int. Ed. 2021, 60, 5771-5777.
- Fastening Brˉ ions at Copper-Molecule Interface Enables Highly Efficient Electroreduction of CO2 to EthanolACS Energy Lett. 2021, 6, 437–444.
- Bioinspired Activation of N2 on Asymmetrical Coordinated Fe grafted 1T MoS2 at Room TemperatureChin. J. Chem. 2021, 39, 1898-1904.
- 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.
- Theoretical Research on the Electroreduction of Carbon DioxideActa Phys. -Chim. Sin. 2021, 37, 2010040.
- Controllable CO adsorption determines ethylene and methane productions from CO2 electroreductionSci. Bull 2021, 66, 62-68.
2020
- Compressed Intermetallic PdCu for Enhanced ElectrocatalysisACS Energy Lett. 2020, 5, 3672–3680.
- Te-Doped Pd Nanocrystal for Electrochemical Urea Production by Efficiently Coupling Carbon Dioxide Reduction with Nitrite ReductionNano Lett. 2020, 20, 8282–8289.
- Bismuth Oxyhydroxide-Pt Inverse Interface for Enhanced Methanol Electrooxidation PerformanceNano Lett. 2020, 20, 7751–7759.
- N-modulated Cu+ for efficient electrochemical carbon monoxide reduction to acetateSci. China Mater. 2020, 63, 2606–2612.
- Highly Selective Electrocatalytic Reduction of CO2 into Methane on Cu–Bi NanoalloysJ. Phys. Chem. Lett. 2020, 11, 7261–7266.
- Highly Active and Stable Stepped Cu Surface for Enhanced Electrochemical CO2 Reduction to C2H4Nat. Catal. 2020, 3, 804–812.
- Surface engineering of RhOOH nanosheets promotes hydrogen evolution in alkalineNano Energy 2020, 78, 105224.
- Synergy between a Silver–Copper Surface Alloy Composition and Carbon Dioxide Adsorption and ActivationACS Appl. Mater. Interfaces 2020, 12, 25374–25382.
- 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.
- 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.
- tert-Butyl substituted hetero-donor TADF compounds for efficient solution-processed non-doped blue OLEDsJ. Mater. Chem. C, 2020, 8, 5769-5776.
- Customizable Ligand Exchange for Tailored Surface Property of Noble Metal NanocrystalsResearch 2020, 2020, 2131806.
- High-Performance Nondoped Blue Delayed Fluorescence Organic Light-Emitting Diodes Featuring Low Driving Voltage and High BrightnessAdv. Sci. 2020, 7, 1902508.
- Efficient Orange–Red Delayed Fluorescence Organic Light‐Emitting Diodes with External Quantum Efficiency over 26%Adv. Electron. Mater. 2020, 6, 1900843.
2019
- Design of a One-Dimensional Stacked Spin Peierls System with Room-Temperature Switching from Quantum Mechanical PredictionsJ. Phys. Chem. Lett. 2019, 10, 6432-6437.
- Weakening Hydrogen Adsorption on Nickel via Interstitial Nitrogen Doping Promotes Bifunctional Hydrogen Electrocatalysis in Alkaline SolutionEnergy Environ. Sci. 2019, 12, 3522-3529.
- 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.
- Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale SimulationsJ. Am. Chem. Soc. 2019, 141, 11651-11657.
- Formation of Carbon-Nitrogen Bonds in Carbon Monoxide ElectrolysisNat. Chem. 2019, 11, 846-851.(Jouny M, Lv JJ, and Cheng T contributed equally)
- Benzo-Fused Periacenes or Double Helicenes? Different Cy-clodehydrogenation Pathways on Surface and in SolutionJ. Am. Chem. Soc. 2019, 141, 7399-7406.
- 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)
- Electrocatalysis at Organic-Metal Interfaces: Identification of Structure-Reactivity Relationships for CO2 Reduction at Modified Cu SurfacesJ. Am. Chem. Soc 2019, 141, 7355–7364.
- Dramatic Differences in Carbon Dioxide Adsorption and Initial Steps of Reduction Between Silver and CopperNat. Commun. 2019, 10, 1875.
- Reaction Intermediates During Operando Electrocatalysis Identified from Full Solvent Quantum Mechanics Molecular DynamicsProc. Natl. Acad. Sci. U.S.A. 2019, 116, 7718-7722.
- Discrete Dimers of Redox-Active and Fluorescent Perylene Diimide-Based Rigid Isosceles Triangles in the Solid StateJ. Am. Chem. Soc. 2019, 141, 1290–1303.
- A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low OverpotentialsAdv. Mater. 2019, 31, 1805405.
- 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.
- 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
- 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.
- Molecular Russian DollsNat. Commun. 2018, 9, 5275.
- Neighboring Component Effect in a Tri-stable [2]RotaxaneJ. Am. Chem. Soc. 2018, 140, 13827–13834.
- In silico Optimization of Organic-inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic SolutionJ. Phys. Chem. C 2018, 122, 20918-20922.
- Electrochemical CO Reduction Builds Solvent Water into Oxygenate ProductsJ. Am. Chem. Soc. 2018, 140, 9337-9340.(Lum YW and Cheng T contributed equally)
- 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)
- Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive IntermediatesJ. Phys. Chem. Lett. 2018, 9, 3057-3061.
- 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)
- 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)
- 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)
- 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
- Bulk Properties of Amorphous Lithium DendritesECS Trans. 2017, 80, 365-370.
- 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)
- Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing PerformanceJ. Am. Chem. Soc. 2017, 139, 11642-11645.
- Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold NanoparticlesJ. Phys. Chem. Lett. 2017, 8, 3317-3320.
- Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li6PS5Cl-Electrolyte InterfaceACS Energy Lett. 2017, 2, 1454-1459.
- Reactive Molecular Dynamics Simulations to Understand Mechanical Response of Thaumasite under Temperature and Strain Rate EffectsJ. Phys. Chem. A 2017, 121, 4688-4697.
- Epitaxial Growth of Cobalt Oxide Phases on Ru(0001) for Spintronic Device ApplicationsSemicond. Sci. Technol. 2017, 32, 095011.
- 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.
- 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.
- Intramolecular Energy and Electron Transfer Within a Diazaperopyrenium-Based CyclophaneJ. Am. Chem. Soc. 2017, 139, 4107-4116.
- Size-Matched Radical MultivalencyJ. Am. Chem. Soc. 2017, 139, 3986-3998.
- 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)
- 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)
- 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.
- 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
- Ultrafine Jagged Platinum Nanowires Enable Ultrahigh Mass Activity for the Oxygen Reduction ReactionScience 2016, 354, 1414-1419.
- 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)
- Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic ComplexesJ. Am. Chem. Soc. 2016, 138, 8288-8300.
- 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
- 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.
- Annealing Kinetics of Electrodeposited Lithium DendritesJ. Chem. Phys. 2015, 143, 134701.(reported by AIP publishing Extending a Battery's Lifetime with Heat)
- 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.
- 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.
- 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)
- 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.
- 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
- Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum MechanicsJ Phys. Chem. C 2014, 118, 27175-27181.
- Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron CarbidePhys. Rev. Lett. 2014, 113, 095501.
- Deformation Induced Solid–Solid Phase Transitions in Gamma BoronChem. Mater. 2014, 26, 4289-4298.
- Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen CombustionJ. Am. Chem. Soc. 2014, 136, 9434-9442.
before 2014
- Adsorption of Ethanol Vapor on Mica Surface under Different Relative Humidities: A Molecular Simulation StudyJ. Phys. Chem. C 2012, 116, 16436-16446.
- Prediction of the Mutual Solubility of Water and Dipropylene Glycol Dimethyl Ether Using Molecular Dynamics SimulationFluid Phase Equilibria. 2012, 314, 1-6.
- Molecular Engineering of Microporous Crystals: (Iv) Crystallization Process of Microporous Aluminophosphate Alpo4-11Micropor. Mesopor. Mater. 2012, 152, 190-207.
- Classic Force Field for Predicting Surface Tension and Interfacial Properties of Sodium Dodecyl SulfateJ. Phys. Chem. B 2010, 114, 13736-13744.
- On the Accuracy of Predicting Shear Viscosity of Molecular Liquids Using the Periodic Perturbation MethodJ. Chem. Phys. 2008, 129, 144501.
- One Force Field for Predicting Multiple Thermodynamic Properties of Liquid and Vapor Ethylene OxideFluid Phase Equilib. 2008, 274, 36-43.
Books&Patents
Honors
Supervision
Postdoctoral scholar positions available in the Soochow University-Caltech International Center of Multiscale nanoMaterials Genome (SC-nMG), Soochow University in Suzhou, Directed by Professor William A. Goddard III
Professor William A. Goddard III from SC-nMGwould like to interview exceptional candidates for several postdoctoral scholar positions at Soochow. Interviews can be conducted via Zoom.
The SC-nMG joint center focuses on using both Quantum Mechanics (QM) and QM based multiscale reactive molecular dynamics (MD) to predict and explain the properties and performance of
· Electrocatalysts for CO2 reduction to organics, water splitting (hydrogen evolution reaction and oxygen evolution reaction), nitrogen evolution reaction to NH3, and oxygen reduction reaction (fuel cell cathode)
· Two-dimensional materials for electronics and catalysis
· Membrane proteins for signaling
· Other nanoscale materials
The SC-nMG joint center also focuses on developing new methods for more accurate methods for Quantum Mechanics (QM) and QM based multiscale reactive molecular dynamics (MD).
This requires the ability to write and modify computer programs written in languages such as C and scripting languages such python.
Examples of research areas being pursued can be found in recently published papers:
https://caltech-msc.github.io/publications/pubs-current.html
Applicant background expected:
1. PhD in chemistry, physics, materials science, chemical engineering, biosciences, or computer science;
2. Research Experience in computer based atomistic simulations using QM and/or MD
3. Proficiency in using established MD software package such as LAMMPS, GROMACS, NAMD, and AMBER
4. Proficiency in using established QM software package such as VASP, Quantum Expresso, Gaussian, and Jaguar
5. Knowledge of enhanced sampling methods and free energy calculations.
6. Knowledge of and Experience in machine learning methods
7. able to reason about molecules and solids in terms of atomistic structures;
8. Strong learning ability, able to complete routine research projects independently;
9. Careful, responsible, hardworking, with good teamwork
10. Excellent communication in spoken and written English.
Most important is to be very smart, resourceful, and unafraid to tackle impossible problems.
Qualified applicants should send:
1. CV with contact information and list of publications
2. Three personal references familiar with your background and accomplishments. Include phone numbers, fax numbers, and e-mail addresses, so we can contact them.
3. One paragraph description of how your background is appropriate for our projects
4. Two paragraph description of your career goals and how this position would be consistent with your goals.
5. pdf files for your best 3 publications
These materials should be sent in a single PDF file via e-mail to wag@caltech.edu with a copy to wag@suda.edu.cn and tcheng@suda.edu.cn
Salary and benefits:
The salary is 200,000-300,000 China Yuan;
May require visiting universities and national laboratories abroad (Such as Caltech);
Support for applying for post-doctoral funds, the National Natural Science Foundation of China, etc.;
The SC-nMG research team has sufficient funds and a good research environment.
