Xu, Ye - Louisiana State University

个人简介

Education B.S., Massachusetts Institute of Technology, 1999 Ph.D., University of Wisconsin-Madison, 2004

研究领域

The Computational Catalysis & Surface Reactions research group, headed by Prof. Ye Xu, uses theoretical and computational methods to investigate and elucidate heterogeneous catalytic and electrocatalytic reactions at the molecular level, where a variety of intricate and intriguing processes take place. Accurate predictions for catalyst structures, adsorbate energies, and reaction mechanisms which it is often difficult to access experimentally are provided by state-of-the-art density functional theory calculations. New fundamental insights and close collaboration with experimental groups then enable us to develop strategies to improve or create materials with desired catalytic properties.

近期论文

查看导师新发文章（温馨提示：请注意重名现象，建议点开原文通过作者单位确认）

Anomalous role of carbon in Pd-catalyzed selective hydrogenation, P. Zhai, D.R. Aireddy, M.B. Berko, A. Arshadi, M.J. Zachman, D.A. Cullen, Y. Xu, and K. Ding, Angewandte Chemie International Edition (2024). The structure, oxidation state, and energetics of Co nanoparticles on CeO2(111): An STM and DFT study, Md. S. Rahman, N. Paudyal, L.D. Hill, J. Zhou*, and Y. Xu*, Journal of Physical Chemistry C 128 (2024) 18441-18430. {open access} Vibrational study of CO, O2, and H2 adsorbed on CoCrFeNi (110) HEA surface, F. McKay, A. Okafor, D.P. Young, Y. Xu, and P.T. Sprunger*, Journal of Physical Chemistry C 128 (2024) 14315-14325. {open access} Hydrogen adsorption on ordered and disordered Pt-Fe and Pt-Co alloys, A. Okafor, W.A. Shelton, Y. Xu*, Journal of Physical Chemistry C 128 (2024) 11145-11158. {open access} K-O2 electrochemistry at Au/DMSO interface probed by in situ spectroscopy and theoretical calculations, J. Liu, L. Guo,* Y. Xu, J. Huang, Z. Peng*, Faraday Discussions 248 (2024) 89-101. Role of dopant in the formation of reactive oxygen species and oxidation catalysis on CeO2(111), Md. S. Rahman, Y. Xu*, Journal of Catalysis 429 (2024) 115266. Acetate formation on metals via CH4 carboxylation by CO2: A DFT study, Md.S. Rahman, Y. Xu,* Catalysis Today 416 (2023) 113891. Chemical engineering at crossroads, K. Nandakumar,* M. Tyagi, Y. Xu, K.T. Valsaraj, J.B. Joshi, Canadian Journal of Chemical Engineering 100 (2022) 2011-2027. Hydrolysis of acetamide on low-index CeO2 surfaces: Ceria as a deamination and general de-esterification catalyst, S. Bhasker-Ranganath, Y. Xu*, ACS Catalysis 12 (2022) 10222-10234. {open access} Thermal stability and protective properties of phenylphosphonic acid on Cu(111), V. Kalinovych, Md. Saeedur Rahman, L. Piliai, Y. Kosto, S.L. Mehl, T. Skála, I. Matolínová, V. Matolín, K.C. Prince, Y. Xu, N. Tsud*, Applied Surface Science 600 (2022) 154036. Oxygen electrochemistry in Li-O2 batteries probed by in situ surface-enhanced Raman spectroscopy, J. Wang*, L. Ma, J. Xu, Y. Xu, K. Sun*, Z. Peng*, SusMat 1 (2021) 345-358. {open access} CoCrFeNi high entropy alloy as enhanced hydrogen evolution catalyst in an acidic solution, F. McKay, Y. Fang, O. Kizilkaya, P. Singh, D.D. Johnson, A. Roy, D.P. Young, P.T. Sprunger, J.C. Flake, W.A. Shelton, Y. Xu*, Journal of Physical Chemistry C, 125 (2021) 17008-17018. {open access} Elucidating the mechanism of ambient-temperature aldol condensation of acetaldehyde on ceria, S. Bhasker-Ranganath, Md.S. Rahman, C. Zhao, F. Calaza, Z. Wu, Y. Xu*, ACS Catalysis, 11 (2021) 8621-8634. {open access} Theoretical analysis of the adsorption of phosphoric acid and model phosphate monoesters on CeO2(111), S. Bhasker-Ranganath, C. Zhao, Y. Xu*, Surface Science, 705 (2021) 121776. Hydrogen adsorption on ordered and disordered Pt-Ni alloys, S. Zhang, D.D. Johnson, W.A. Shelton, Y. Xu*, Topics in Catalysis, 63 (2020) 714-727. Adsorption structure of adenine on cerium oxide, S. Bercha, S. Bhasker-Ranganath, X. Zheng, K. Beranová, M. Vorokhta, R.G. Acres, T. Skála, V. Matolín, K.C. Prince, Y. Xu, N. Tsud*, Applied Surface Science, 530 (2020) 147257. Strain effect in palladium nanostructures as nanozymes, Z. Xi, X, Cheng, Z. Gao, M. Wang, T. Cai, M. Muzzio, E. Davidson, O. Chen, Y. Jung, S. Sun, Y. Xu*, X. Xia*, Nano Letters, 20 (2020) 272-277. Bioalcohol production from acidogenic products via a two-step process: A case study of butyric acid to butanol, S.H. Cho, J. Kim, J. Han*, D. Lee, H.J. Kim, Y.T. Kim, X. Cheng, Y. Xu, J. Lee*, E.E. Kwon*, Applied Energy, 252 (2019) 113482. CO2 electrochemical reduction at thiolate-modified Au electrodes, Y. Fang, X. Cheng, J. Flake*, Y. Xu*, Catalysis Science & Technology, 9 (2019) 2689-2701. {a 2019 CST HOT Article} Coupling of acetaldehyde to crotonaldehyde on CeO2-x(111): Bifunctional mechanism and role of oxygen vacancies, C. Zhao, C.L. Watt, P.R.C. Kent, S.H. Overbury, D.R. Mullins, F.C. Calaza*, A. Savara*, Y. Xu*, Journal of Physical Chemistry C, 123 (2019) 8273-8286. Efficiency enhancements of a restricted stochastic search algorithm for locating local and global minima, W.C. McKee*, S.H. Rawal, Y. Xu, Chemical Physics Letters, 725 (2019) 1-7. Reaction pathways for HCN on transition metal surfaces, M. Abdel-Rahman, X. Feng, M. Muir, K. Ghale, Y. Xu, M. Trenary*, Physical Chemistry Chemical Physics, 21 (2019) 5274-5284. Defect engineering activating (boosting) zinc storage capacity of MoS2, W. Xu, C. Sun, K. Zhao, X. Cheng, S.H. Rawal, Y. Xu, Y. Wang*, Energy Storage Materials, 16 (2019) 527-534. Theoretical investigation of dephosphorylation of phosphate monoesters on CeO2(111), C. Zhao, Y. Xu*, Catalysis Today, 312 (2018) 141-148. An experimental and theoretical study of adenine adsorption on Au(111), R.G. Acres, X. Cheng, K. Beranová, S. Bercha, S. Skála, V. Matolín, Y. Xu, K.C. Prince, N. Tsud*, Physical Chemistry Chemical Physics, 20 (2018) 4688-4698. {a 2018 PCCP HOT Article} Estimation of electric field effects on the adsorption of molecular superoxide species on Au based on density functional theory, S.H. Rawal, W.C. McKee, Y. Xu*, Physical Chemistry Chemical Physics, 19 (2017) 32626-32635. Simulated temperature programmed desorption of acetaldehyde on CeO2(111): Evidence for the role of oxygen vacancy and hydrogen transfer, C. Zhao, Y. Xu*, Topics in Catalysis, 60 (2017) 446-458. Mechanistic origin of low polarization in aprotic Na-O2 batteries, S. Ma, W.C. McKee, J. Wang, L. Guo, M. Jansen, Y. Xu*, Z. Peng*, Physical Chemistry Chemical Physics, 19 (2017) 12375-12383. Covalent versus localized nature of 4f electrons in ceria: Resonant angle-resolved photoemission spectroscopy and density functional theory, T. Duchoň*, M. Aulická, E.F. Schwier, H. Iwasawa, C. Zhao, Y. Xu, K. Veltruská, K. Shimada, V. Matolín, Physical Review B, 95 (2017) 165124. A DFT-based method for more accurate adsorption energies: An adaptive sum of energies from RPBE and vdW density functionals, A.J.R. Hensley, K. Ghale, C. Rieg, T. Dang, E.S. Anderst, F. Studt, C.T. Campbell, J.-S. McEwen*, Y. Xu*, Journal of Physical Chemistry C, 121 (2017) 4937-4945. {open access} Adsorption of transition metal adatoms on h-BN/Rh(111): Implications for nanocluster self-assembly, W.C. McKee, M.C. Patterson, J.R. Frick, P.T. Sprunger, Y. Xu*, Catalysis Today, 280 (2017) 220-231.