Dr. Tao Cheng received his Ph. D. degree in Chemistry from Shanghai Jiao Tong University in 2012. He then worked at California Institute of Technology (Caltech) as a Postdoc with Prof. William A Goddard III from 2012 to 2015. After that, he got a promotion as a Research Scientist at Joint Center of Artificial Photosynthesis at Caltech from 2015 to 2018. Since November 2018, he joined at Soochow University as a full professor.

Group website:

Research Interests

Our research focuses on applying computational simulation to cutting-edge problems in energies and material science, which includes developing multi-scale simulation techniques(such as free energy calculations and advanced sampling method), and applying these techniques to investigate the reaction mechanism of important electrochemical reactions (such as carbon dioxide reduction reaction, oxygen reeducation reaction and hydrogen reduction reaction) and predict the performance of advanced materials.

Selected Publications

  1. Cheng T; Fortunelli A; Goddard WA*;Reaction Intermediates During Operando Electrocatalysis Identi?ed from Full Solvent Quantum Mechanics Molecular Dynamics, PNAS. 2019, DOI:10.1073/pnas.1821709116

  2. Cheng T; Jaramillo-Botero A; An Q; Ilyin DV; Naserifar S; Goddard WA*; “First Principles Based Multiscale Atomistic Methods for Input into First Principles Non-equilibrium Transport Across Interfaces”,PNAS, 2018, DOI:10.1073/pnas.1800035115

  3. Cheng T; Wang L; Boris MV; Goddard WA*;“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.

  4. Cheng T; Xiao H; Goddard WA*; “Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance”,J. Am. Chem. Soc., 2017, 139, 11642-11645.

  5. Cheng T; Xiao H; Goddard WA*; “Full Atomistic Reaction Mechanism with Kinetics for CO Reduction on Cu (100) from ab initio Molecular Dynamics Free-energy Calculations at 298 K.”PNAS, 2017, 114, 1795-1800.

  6. Cheng T; Xiao H; Goddard WA*; “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 Water” J. Am. Chem. Soc.2016, 138, 13802-13805.

  7. Cheng T; Goddard WA*; Goddard WA*; Jaramillo-Botero A*; Sun H*; “Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion”, J. Am. Chem. Soc.2014, 136, 9434-9442.

  8. Sun K#; Cheng T#; Wu LN; Hu YF; Zhou JG; Maclennan A; Jiang ZH; Gao YZ; Goddard WA*; Wang ZJ*; “Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold-iron Core-shell Nanoparticles”, J. Am. Chem. Soc. 2017, 139, 15608–15611. (#equal contribution)

  9. Lum YW#; Cheng T#; Goddard WA*; Ager JW*; “Electrochemical CO Reduction Builds Solvent Water into Oxygenate Products”, J. Am. Chem. Soc. 2018, 140, 9337-9340. (#equal contribution)

  10. Li MF; Zhao ZP; Cheng T; Fortunelli A; Chen CY; Yu R; Zhang QH; Gu L; Merinov B; Lin ZY; Zhu EB; Yu T; Jia QY; Guo JH; Zhang L; Goddard WA*; Huang Y*; Duan XF*; “Ultrafine Jagged Platinum Nanowires Enable Ultrahigh Mass Activity for the Oxygen Reduction Reaction”, Science,2016, 8, 3317-3320.

  11. Lipke MC; Cheng T; Wu YL; Arslan H; Xiao H; Wasielewski MR; Goddard WA; Stoddart JF*; “Size-Matched Radical Multivalency”, J. Am. Chem. Soc. 2017, 139, 3986-3998.

  12. Cheng CY; Cheng T; Xiao H; Krzyaniak MD; Wang YP; McGonigal PR; Frasconi M; Barnes JC; Fahrenbach AC; Wasielewski MR; Goddard WA; Stoddart JF*; “Influence of Constitution and Charge on Radical Pairing Interactions in Trisradical Tricationic Complexes”, J. Am. Chem. Soc. 2016, 138, 8288-8300.

Edited by Juan Yang



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