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杨新征 研究员 收藏
中国科学院化学研究所    
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个人简介

1999年本科毕业于南开大学物理学系,2004年博士毕业于南开大学现代光学研究所。2004~2010年先后在UT Austin化学系James E. Boggs教授课题组和Texas A&M University化学系Michael B. Hall教授课题组作为博士后开展计算分子光谱学和理论金属有机催化研究。2010~2013年作为Academic Staff就职于UC Berkeley化学学院计算中心独立开展科研工作。2013年受聘为中国科学院化学研究所分子动态与稳态结构国家重点实验室研究员,课题组长。2014年获中国科学院"百人计划"择优支持。现已在J. Am. Chem. Soc., J. Phys. Chem. Lett., ACS Catal., Chem. Commun.等重要国际学术期刊发表研究论文70余篇,应邀撰写Chem. Rec.个人综述一篇,Elsevier出版社"The Chemistry of Pincer Compounds (第二版)"book chapter一章。主持国家自然科学基金面上项目2项。

研究领域

理论与计算化学、金属有机化学、催化剂设计 课题组致力于金属有机化学与催化的基础性、前瞻性理论研究。以高效、廉价的非贵金属催化剂设计为目标,使用现代计算量子化学方法,深入了解化学反应的微观动力学过程,揭示催化过程的本质,探索惰性化学键活化与转化的规律。目前的主要研究内容为: 1、氢气的活化、储存与制备 2、羰基化合物加氢与醇类化合物脱氢反应 3、二氧化碳的催化转化与利用 4、金属有机团簇的结构、光学与催化特性

近期论文

Bing Qiu, Xinzheng Yang*, "A bio-inspired design and computational prediction of scorpion-like SCS nickel pincer complexes for lactate racemization", Chem. Commun., 2017, 53 (83), 11410-11413. DOI: 10.1039/C7CC06416K De-Shan Bin, Zi-Xiang Chi, Yutao Li, Ke Zhang, Xinzheng Yang, Yong-Gang Sun, Jun-Yu Piao, An-Min Cao*, Li-Jun Wan*, "Controlling the compositional chemistry in single nanoparticles for functional hollow carbon nanospheres", J. Am. Chem. Soc. 2017, 139 (38), 13492-13498. DOI: 10.1021/jacs.7b07027 Jing Shi, Bowen Hu, Xiangyang Chen, Shu Shang, Danfeng Deng, Yanan Sun, Weiwei Shi, Xinzheng Yang*, Dafa Chen*, "Synthesis, reactivity and catalytic transfer hydrogenation activity of ruthenium complexes bearing NNN tridentate ligands: Influence of the secondary coordination sphere", ACS Omega, 2017, 2 (7), 3406-3416. DOI: 10.1021/acsomega.7b00410 Hongyu Ge, Xiangyang Chen, Xinzheng Yang*, "Hydrogenation of carbon dioxide to methanol catalyzed by iron, cobalt, and manganese cyclopentadienone complexes: Mechanistic insights and computational design", Chem. - Eur. J. 2017, 23 (37), 8850-8856. (Front cover, Very important paper) Cover Picture, Cover Profile, DOI: 10.1002/chem.201701200 Zheng Wang, Xiangyang Chen, Bo Liu, Qing-bin Liu*, Gregory A. Solan, Xinzheng Yang*, Wen-Hua Sun*, "Cooperative interplay between a flexible PNN-Ru(II) complex and a NaBH4 additive in the efficient catalytic hydrogenation of esters", Catal. Sci. Technol., 2017, 7 (6), 1297-1304. (Inside front cover) DOI: 10.1039/C6CY02413K Chunhua Dong, Mingsong Ji, Xinzheng Yang*, Jiannian Yao, Hui Chen*, "Mechanisms of the transfer hydroformylation catalyzed by rhodium, cobalt, and iridium complexes: Insights from density functional theory study", J. Organomet. Chem., 2017, 833, 71-79. DOI: 10.1016/j.jorganchem.2017.01.021 Xiangyang Chen, Hongyu Ge, Xinzheng Yang*, "Newly designed manganese and cobalt complexes with pendant amines for the hydrogenation of CO2 to methanol: A DFT study", Catal. Sci. Technol.,2017, 7 (2), 348-355. (Outside back cover)DOI: 10.1039/C6CY01551D Chunhua Dong, Mingsong Ji, Xinzheng Yang*, Jiannian Yao, Hui Chen*, "Reaction mechanisms of CO2 reduction to formaldehyde catalyzed by hourglass Ru, Fe, and Os complexes: A density functional theory study", Catalysts, 2017, 7 (1), 5. (Invited contribution for special issue: Ruthenium Catalysts) DOI: 10.3390/catal7010005 Hongyu Ge, Yuanyuan Jing, Xinzheng Yang*, "Computational design of cobalt catalysts for hydrogenation of carbon dioxide and dehydrogenation of formic acid", Inorg. Chem., 2016, 55 (23), 12179-12184. DOI: 10.1021/acs.inorgchem.6b01723 Hongyu Ge, Xiangyang Chen, Xinzheng Yang*, "A mechanistic study and computational prediction of iron, cobalt and manganese cyclopentadienone complexes for hydrogenation of carbon dioxide", Chem. Commun., 2016, 52 (84), 12422-12425. (Outside back cover) DOI: 10.1039/C6CC05069G Bowen Hu, Xiangyang Chen, Dawei Gong, Wen Cui, Xinzheng Yang*, Dafa Chen*, "Reversible CO dissociation of tricarbonyl iodide [Fe]-hydrogenase models ligating acylmethylpyridyl ligands", Organometallics, 2016, 35 (17), 2993-2998. DOI: 10.1021/acs.organomet.6b00524 Yuanyuan Jing, Xiangyang Chen, Xinzheng Yang*, "Theoretical study of the mechanism of ruthenium catalyzed dehydrogenation of methanol-water mixture to H2 and CO2", J. Organomet. Chem., 2016, 820, 55-61. DOI: 10.1016/j.jorganchem.2016.07.020 Xiangyang Chen, Xinzheng Yang*, "Mechanistic insights and computational design of transition metal catalysts for hydrogenation and dehydrogenation reactions", Chem. Rec., 2016, 16 (5), 2364-2378. (Invited personal account for special issue: New Challenges for Catalysis from Theory to Experiment) DOI: 10.1002/tcr.201600049 Xiangyang Chen, Yuanyuan Jing, Xinzheng Yang*, "Computational design of iron diphosphine complexes with pendant amines for hydrogenation of CO2 to methanol: A mimic of [NiFe]-hydrogenase", Chem. - Eur. J., 2016, 22 (26), 8897-8902. DOI: 10.1002/chem.201600764 邱兵, 景园园*, 杨新征*, "天然光合放氧反应的理论研究进展", 化学通报, 2016, 79, 579-583. Link Xiangyang Chen, Xinzheng Yang*, "Bioinspired design and computational prediction of iron complexes with pendant amines for the production of methanol from CO2 and H2", J. Phys. Chem. Lett., 2016, 7 (6), 1035-1041. DOI: 10.1021/acs.jpclett.6b00161 Mingsong Ji, Chunhua Dong, Xinzheng Yang*, "Density functional theory prediction of cobalt pincer complexes for catalytic dehydrogenation of ethanol", J. Coord. Chem., 2016, 69, 1380-1387. DOI: 10.1080/00958972.2016.1157178 Xiangyang Chen, Yuanyuan Jing,Xinzheng Yang*, "Unexpected direct hydride transfer mechanism for the hydrogenation of ethyl acetate to ethanol catalyzed by SNS pincer ruthenium complexes", Chem. - Eur. J., 2016, 22 (6), 1950-1957. (Hot paper, highlighted on the ChemistryViews) DOI: 10.1002/chem.201504058 Mingsong Ji, Chunhua Dong, Huaye Zhang, Xinzheng Yang*, "Light−induced reaction of benzene with carbonates", Chin. J. Chem. Phys., 2016, 29, 319-324. DOI: 10.1063/1674-0068/29/cjcp1510204 Bing Pan, Bo Liu, Erlin Yue, Qingbin Liu*, Xinzheng Yang, Zheng Wang, and Wen-Hua Sun*, "A ruthenium catalyst with unprecedented effectiveness for the coupling cyclization of g-aminoalcohols and secondary alcohols", ACS Catal., 2016, 6 (2), 1247-1253. DOI: 10.1021/acscatal.5b02638

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