裴勇 - 湘潭大学 - 化学学院

个人简介

1997.9-2001.6 湘潭大学化学系应用化学专业本科 2001.9-2006.6 南京大学理论计算化学研究所硕博连读硕、博 2006.9-2010.9 美国内布拉斯加大学林肯分校博士后 2010.9-至今湘潭大学化学学院教授、博导 2021.4-至今湘潭大学化学学院院长

研究领域

1.团簇的结构演化、电子结构、光物理化学性质、金属交换机制等的理论计算模拟 2.负载的金属团簇以及单原子催化剂的光电催化和热催化反应机理的理论计算模拟 3.电极材料和固态电解质的理论模拟设计：原子尺度模拟电极材料的充放电反应过程、机器学习力场参数拟合研究固态电解质的离子迁移方式和迁移率等 4.溶液相体系和界面体系分子自组装行为的分子动力学模拟 5.有机反应机理的计算模拟（与实验课题组合作）

近期论文

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Ma, Zhongyun and Pei, Yong* Thiolate-Protected Gold Nanoclusters: Structural Prediction and the Understandings of Electronic Stability from First Principles Simulations WIREs Computational Molecular Science 2017, accepted. (Invited Review) Wang, Pu; Sun, Xiangxiang; Liu, Xia; Xiong, Lin; Ma, Zhongyun; Pei, Yong*Theoretical Predictions of a New ~14 kDa Core-Mass Thiolate-Protected Gold Nanoparticle: Au68(SR)36 J. Phys. Chem. Lett. 2017, 8, 1248−1252. Xiong, Lin; Peng, Baoliang; Ma, Zhongyun; Wang, Pu; Pei, Yong* A Ten-Electron (10e) Thiolate-Protected Au29(SR)19 Cluster: Structure Prediction and A ‘Gold-Atom Insertion, Thiolate-Group Elimination’ Mechanism Nanoscale, 2017, 9, 2895-2902. Ma, Zhongyun; Wang, Pu; Pei, Yong*Geometric Structure, Electronic Structure and Optical Absorption Properties of One-Dimensional Thiolate-Protected Gold Clusters Containing a Quasi-Face-Centered-Cubic (quasi-fcc) Au-core: A Density-Functional Theoretical StudyNanoscale 2016, 8, 17044-17054. Ma, Zhongyun; Wang, Pu; Zhou, Guang; Tang, Jiang; Li, Hengfeng; Pei, Yong*Correlating the structure and Optical Absorption Properties of Au76(SR)44 Cluster J. Phys. Chem. C 2016, 120, 13739-13748. Jin, Shan; Wang, Shuxin; Xiong, Ling; Zhou, Meng; Chen, Shuang; Du, Wenjun; Xia, Andong; Pei, Yong*; Zhu, Manzhou* Two Electron Reduction: From Quantum Dots to Metal Nanoclusters Chem. Mater. 2016, 28, 7905−7911. Chen, Shuang; Xiong, Lin; Wang, Shuxin; Ma, Zhongyun; Jin, Shan; Sheng, Hongting; Pei, Yong*; Zhu, Manzhou* Total Structure Determination of Au21(S-Adm)15 and Geometrical/Electronic Structure Evolution of Thiolated Gold Nanoclusters J. Am. Chem. Soc. 2016, 138, 10754-10757. Zeng, Wenping，Tang, Jian，Wang, Pu，Pei, Yong* Density functional theory (DFT) studies of CO oxidation reaction on M13 and Au18M clusters (M = Au, Ag, Cu, Pt and Pd): the role of co-adsorbed CO molecule RSC Adv. 2016, 6, 55867 – 55877. Liu, Chunyan; Pei, Yong*; Sun, Hui; Ma, Jing* The Nucleation and Growth Mechanism of Thiolate-Protected Au Nanoclusters J. Am. Chem. Soc. 2015, 137, 15809-15816. Zhong, Juan; Tang, Xianqiong; Tang, Jian; Pei, Yong* Density Functional Theory Studies on Structure, Ligand Exchange, and Optical Properties of Ligand-Protected Gold Nanoclusters: Thiolate versus Selenolate J. Phys. Chem. C 2015, 119, 9205-9214. Pei, Yong*; Tang, Jian; Tang, Xianqiong; Huang, Yunqing, Zeng, Xiao Cheng New Structure Model of Au22(SR)18: Bitetrahederon Golden Kernel Enclosed by [Au6(SR)6] Au(I) Complex J. Phys. Chem. Lett. 2015, 6, 1390-1395. Zhou, Meng; Zhong, Juan; Wang, Shuxin; Guo, Qianjin, Zhu, Manzhou, Pei Yong*; Xia, Andong* Ultrafast Relaxation Dynamics of Luminescent Rod-Shaped, SilverDoped AgxAu25-x Clusters J. Phys. Chem. C 2015, 119, 18790-18797. Chen, Shuang; Wang, Shuxin; Zhong, Juan; Song, Yongbo; Zhang, Jun; Sheng, Hongting; Pei, Yong*, Zhu Manzhou* The Structure and Optical Properties of the [Au18(SR)14] Nanocluster Angew Chem. Int. Ed. 2015, 54, 3145-3149. Wang, Pu; Tang, Xianqiong; Tang, Jian; Pei, Yong* Density Functional Theory (DFT) Studies of CO Oxidation over Nanoporous Gold: Effects of Residual Ag and CO Self-Promoting Oxidation J. Phys. Chem. C 2015, 119, 10345-10354. Lin, Sisi; Pei, Yong* Mechanistic Insight into the Styrene-Selective Oxidation on Subnanometer Gold Clusters (Au16-Au20, Au27, Au28, Au30 and Au32-Au35): A Density Functional Theory Study J. Phys. Chem. C 2014, 118, 20346-20356. Mao, Keke，Li, Lei，Zhang, Wenhua*, Pei, Yong, Zeng, Xiao Cheng; Wu, Xiaojun*; Yang, Jinlong A Theoretical Study of Single-Atom Catalysis of CO Oxidation Using Au Embedded 2D h-BN Monolayer: A CO-Promoted O2 Activation Scientific Report 2014, 4, 5441. Liu, Chunyan; Tan, Yingzi; Lin, Ssis; Li, Hui; Wu, Xiaojun; Li, Lei; Pei, Yong*; Zeng, Xiao Cheng* CO Self-Promoting Oxidation on Nanosized Gold Clusters: Triangular Au3 Active Site and CO Induced O–O Scission J. Am. Chem. Soc. 2013, 135, 2583-2595. (该工作被美国化学会Chemical & Engineering News作为研究亮点报道) Li, Lei; Gao, Yi; Li, Hui; Zhao, Yu; Pei, Yong*; Chen. Zhongfang; Zeng, Xiao Cheng* CO Oxidation on TiO2 (110) Supported Subnanometer Gold Clusters: Size and Shape Effects J. Am. Chem. Soc. 2013, 135, 19336-19346. Pei, Yong*; Lin, Sisi; Su, Jingcang; Liu, Chunyan Structure Prediction of Au44(SR)28: A Chiral Superatom Cluster J. Am. Chem. Soc. 2013, 135, 19060-19063. Liu, Chunyan; Lin, Sisi; Pei, Yong*; Zeng, Xiao Cheng Semiring Chemistry of Au25(SR)18: Fragmentation Pathway and Catalytic Active site J. Am. Chem. Soc. 2013, 135, 18067-18079.