吴新平





吴新平，男，1989年1月生
特聘研究员，博士生导师
办公室：实验十四楼309室
Email: xpwu@ecust.edu.cn
ORCID: https://orcid.org/0000-0003-3147-8333
招生专业：工业催化

教育及工作经历：
2007.9-2011.7， 华东理工大学，应用化学（材料），本科
2011.9-2016.6， 华东理工大学，工业催化，博士研究生
2016.7-2019.10，美国明尼苏达大学（University of Minnesota），博士后
2019.11-今， 华东理工大学，计算化学中心、工业催化研究所，特聘研究员

主要研究方向及成果：
主要从事理论与计算化学研究，重点关注量子力学和分子力学组合（QM/MM）方法和程序开发、分子力场开发、催化理论计算以及激发态电子结构计算，涉及的材料包括金属有机框架（MOF）、共价有机框架（COF）、金属以及金属氧化物等。至今发表了专著1部（章）以及期刊论文29篇，其中以第一或通讯作者发表期刊论文22篇，包括2篇Phys. Rev. Lett.，3篇J. Am. Chem. Soc.，2篇Nat. Commun.，2篇ACS Catal.，1篇J. Chem. Theory Comput.。同时，作为主要开发者开发了计算化学程序QMMM 2017和QMMM 2018（https://comp.chem.umn.edu/qmmm/）。
代表性成果：
专著
1. “Photo-Induced Charge Separation and Photoredox Catalysis in Cerium-Based Metal-Organic Frameworks”,
Xin-Ping Wuand Donald G. Truhlar*, in Computational Photocatalysis: Modeling of Photophysics and Photochemistry at Interfaces, edited by D. Kilin, S. Kilina, and Y. Han (American Chemical Society Symposium Series, Washington, DC, 2019), Chapter 14.
论文（*：通讯；^#：共同一作）
1. Interactions of Oxide Surfaces with Water Revealed with Solid-State NMR Spectroscopy
Junchao Chen^#, Michael A. Hope^#, Zhiye Lin, Meng Wang, Tao Liu, David M. Halat, Yujie Wen, Teng Chen, Xiaokang Ke, Pieter C. M. M. Magusin, Weiping Ding, Xifeng Xia, Xin-Ping Wu*, Xue-Qing Gong, Clare P. Grey*, and Luming Peng*
J. Am. Chem. Soc.142, 11173–11182 (2020)
2. Polar Surface Structure of Oxide Nanocrystals Revealed with Solid-State NMR Spectroscopy
Junchao Chen^#, Xin-Ping Wu^#,*, Michael A. Hope^#, Kun Qian, David M. Halat, Tao Liu, Yuhong Li, Li Shen, Xiaokang Ke, Yujie Wen, Jia-Huan Du, Pieter C. M. M. Magusin, Subhradip Paul, Weiping Ding, Xue-Qing Gong, Clare P. Grey*, and Luming Peng*
Nat. Commun.10, 5420 (2019)
3. Computational Studies of Photocatalysis with Metal-Organic Frameworks (part of a special issue of Energy & Environmental Materials on “Advances in Theoretical Methodologies and Computational Modeling”)
Xin-Ping Wu*, Indrani Choudhuri, and Donald G. Truhlar*
Energy Environ. Mater.2, 251–263 (2019)
4. Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems
Xin-Ping Wu*, Laura Gagliardi, and Donald G. Truhlar*
J. Chem. Theory Comput.15, 4208–4217 (2019)
5. ¹⁷O Solid-State NMR Studies of ZrO₂Nanoparticles
Li Shen^#, Xin-Ping Wu^#, Yang Wang, Meng Wang, Junchao Chen, Yuhong Li, Hua Huo, Wenhua Hou, Weiping Ding, Xue-Qing Gong, and Luming Peng*
J. Phys. Chem. C123, 4158–4167 (2019)
6. Metal Doping in Cerium Metal-Organic Frameworks for Visible-Response Water Splitting Photocatalysts (part of a special topic of The Journal of Chemical Physics on “Interfacial Electrochemistry and Photo(electro)catalysis”)
Xin-Ping Wu*, Laura Gagliardi*, and Donald G. Truhlar*
J. Chem. Phys.150, 041701 (2019)
7. Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms (part of a thematic issue of Molecules on “Combined Quantum Mechanical and Molecular Mechanical Methods and Simulations”)
Xin-Ping Wu*, Laura Gagliardi*, and Donald G. Truhlar*
Molecules23, 1309/1–12 (2018)
8. Cerium Metal-Organic Framework for Photocatalysis (News: https://chem.umn.edu/news/cerium-metal-organic-framework-proposed-photocatalysis)
Xin-Ping Wu*, Laura Gagliardi*, and Donald G. Truhlar*
J. Am. Chem. Soc.140, 7904–7912 (2018)
9. Combined Quantum Mechanical and Molecular Mechanical Method for Metal-Organic Frameworks: Proton Topologies of NU-1000
Xin-Ping Wu, Laura Gagliardi*, and Donald G. Truhlar*
Phys. Chem. Chem. Phys.20, 1778–1786 (2018)
10. Distinguishing Faceted Oxide Nanocrystals with ¹⁷O Solid-State NMR Spectroscopy
Yuhong Li^#, Xin-Ping Wu^#, Ningxin Jiang, Ming Lin, Li Shen, Haicheng Sun, Yongzheng Wang, Meng Wang, Xiaokang Ke, Zhiwu Yu, Fei Gao, Lin Dong, Xuefeng Guo, Wenhua Hou, Weiping Ding, Xue-Qing Gong*, Clare P. Grey, and Luming Peng*
Nat. Commun.8, 581 (2017)
11. The Critical Role of Water in the Ring Opening of Furfural Alcohol to 1,2-Pentanediol
Rongfang Ma^#, Xin-Ping Wu^#, Tao Tong, Zheng-Jiang Shao, Yanqin Wang*, Xiaohui Liu, Qineng Xia*, and Xue-Qing Gong*
ACS Catal.7, 333–337 (2017)
12. Reply to Comment on “Clustering of Oxygen Vacancies at CeO₂(111): Critical Role of Hydroxyls”
Xin-Ping Wuand Xue-Qing Gong*
Phys. Rev. Lett.117, 279602 (2016)
13. Pd@Zn Core–Shell Nanoparticles of Controllable Shell Thickness for Catalytic Methanol Production
Fenglin Liao^#, Xin-Ping Wu^#, Jianwei Zheng, Meng-Jung Li, Ziyan Zeng, Xinling Hong, Anna Kroner, Youzhu Yuan, Xue-Qing Gong, and Shik Chi Edman Tsang*
Catal. Sci. Technol.6, 7698–7702 (2016)
14. High-Performance PdNi Nanoalloy Catalyst in situ Structured on Ni Foam for Catalytic Deoxygenation of Coalbed Methane: Experimental and DFT Studies
Qiaofei Zhang^#, Xin-Ping Wu^#, Yakun Li, Ruijuan Chai, Guofeng Zhao*, Chunzheng Wang, Xue-Qing Gong*, Ye Liu, and Yong Lu*
ACS Catal.6, 6236–6245 (2016)
15. Clustering of Oxygen Vacancies at CeO₂(111): Critical Role of Hydroxyls
Xin-Ping Wuand Xue-Qing Gong*
Phys. Rev. Lett.116, 086102 (2016)
16. Selectivity Switching Resulting in the Formation of Benzene by Surface Carbonates on Ceria in Catalytic Gas-Phase Oxidation of Benzyl Alcohol
Yihu Dai^#, Xin-Ping Wu^#, Yu Tang, Yanhui Yang, Xue-Qing Gong*, and Jie Fan*
Chem. Commun.52, 2827–2830 (2016)
17. Identification of Different Tin Species in SnO₂Nanosheets with ¹¹⁹Sn Solid-State NMR Spectroscopy
Junchao Chen^#, Xin-Ping Wu^#, Li Shen, Yuhong Li, Di Wu, Weiping Ding, Xue-Qing Gong*, Ming Lin*, and Luming Peng*
Chem. Phys. Lett.643, 126–130 (2016)
18. Unique Electronic and Structural Effects in Vanadia/Ceria-Catalyzed Reactions
Xin-Ping Wuand Xue-Qing Gong*
J. Am. Chem. Soc.137, 13228–13231 (2015)
19. High-Performance PdNi Alloy Structured in situ on Monolithic Metal Foam for Coalbed Methane Deoxygenation via Catalytic Combustion
Qiaofei Zhang^#, Xin-Ping Wu^#, Guofeng Zhao, Yakun Li, Chunzheng Wang, Ye Liu, Xue-Qing Gong*, and Yong Lu*
Chem. Commun.51, 12613–12616 (2015)
20. Theoretical Studies on the Monomeric Vanadium Oxides Supported by Ceria: The Atomic Structures and Oxidative Dehydrogenation Activities
Xin-Ping Wu, Juanjuan Liu, Jie Fan, and Xue-Qing Gong*
RSC Adv.5, 52259–52263 (2015)
21. Role of Oxygen Vacancies in the Surface Evolution of H at CeO₂(111): A Charge Modification Effect
Xin-Ping Wu, Xue-Qing Gong*, and Guanzhong Lu*
Phys. Chem. Chem. Phys.17, 3544–3549 (2015)
22. Origin of the High Activity of Mesoporous CeO₂Supported Monomeric VO_xfor Low-Temperature Gas-Phase Selective Oxidative Dehydrogenation of Benzyl Alcohol: Role as an Electronic “Hole”
Juanjuan Liu^#, Xin-Ping Wu^#, Shihui Zou, Yihu Dai, Liping Xiao, Xue-Qing Gong*, and Jie Fan*
J. Phys. Chem. C118, 24950–24958 (2014)