基元化学反应理论动力学研究

   

070304-物理化学

分子反应动力学

2008-09--2015-07   中国科学院大连化学物理研究所   理学博士
2004-09--2008-06   大连理工大学   理学学士

中国科学院大学 研究生

中国科学院大学 理学博士

   

2017-07~现在, 中国科学院大连化学物理研究所, 副研究员
2015-07~2017-06,中国科学院大连化学物理研究所, 助理研究员

   

[1] Zhai, Feina, Tian, Yun, Song, Dandan, Li, Yuanjie, Liu, Xiaojing, Li, Ting, Zhang, Zhaojun, Shen, Xiangjian. A thermodynamics study of hydrogen interaction with (110) transition metal surfaces. APPLIED SURFACE SCIENCE[J]. 2021, 545: http://dx.doi.org/10.1016/j.apsusc.2021.148961.
[2] Zhang, Xiaoren, Zhang, Zhaojun, Gatti, Fabien, Zhang, Dong H. Full-dimensional quantum dynamics study of isotope effects for the H-2 + NH2/ND2/NHD and H-2/D-2/HD + NH2 reactions. JOURNAL OF CHEMICAL PHYSICS[J]. 2021, 154(7): https://www.webofscience.com/wos/woscc/full-record/WOS:000630521400001.
[3] Li, Yuanjie, Liu, Xiaojing, Li, Ling, Zhang, Zhaojun, Shen, Xiangjian. Theoretical new insights into hydrogen interaction with single-atom Zn- and co-doped copper metal catalysts. APPLIED SURFACE SCIENCE[J]. 2021, 551: http://dx.doi.org/10.1016/j.apsusc.2021.149365.
[4] Jiang, Shukang, Su, Mingzhi, Yang, Shuo, Wang, Chong, Huang, QianRui, Li, Gang, Xie, Hua, Yang, Jiayue, Wu, Guorong, Zhang, Weiqing, Zhang, Zhaojun, Kuo, JerLai, Liu, ZhiFeng, Zhang, Dong H, Yang, Xueming, Jiang, Ling. Vibrational Signature of Dynamic Coupling of a Strong Hydrogen Bond. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2021, 12(9): 2259-2265, http://dx.doi.org/10.1021/acs.jpclett.1c00168.
[5] Song, Dandan, Li, Yuanjie, Liu, Xiaojing, Zhang, Zhaojun, Shen, Xiangjian. Hot-Atom Mechanism in Syngas Methanation on Precovered Pd(100) Surfaces. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2020, 11(13): 5312-5317, https://www.webofscience.com/wos/woscc/full-record/WOS:000547468400056.
[6] Zhang, Bingbing, Yu, Yong, Zhang, Zhaojun, Zhang, YangYang, Jiang, Shukang, Li, Qinming, Yang, Shuo, Hu, HanShi, Zhang, Weiqing, Dai, Dongxu, Wu, Guorong, Li, Jun, Zhang, Dong H, Yang, Xueming, Jiang, Ling. Infrared Spectroscopy of Neutral Water Dimer Based on a Tunable Vacuum Ultraviolet Free Electron Laser. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2020, 11(3): 851-+, https://www.webofscience.com/wos/woscc/full-record/WOS:000512223400039.
[7] Wang, Chuangchuang, Yang, Yongpeng, Liu, Xiaojing, Li, Yuanjie, Song, Dandan, Tian, Yun, Zhang, Zhaojun, Shen, Xiangjian. Dissociative chemisorption of O-2 on Ag-n and Agn-1Ir (n=3-26) clusters: a first-principle study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2020, 22(16): 9053-9066, https://www.webofscience.com/wos/woscc/full-record/WOS:000537175100078.
[8] Zhang, Zhaojun, Gatti, Fabien, Zhang, Dong H. Full-dimensional quantum mechanical calculations of the reaction probability of the H + CH4 reaction based on a mixed Jacobi and Radau description. JOURNAL OF CHEMICAL PHYSICS[J]. 2020, 152(20): https://www.webofscience.com/wos/woscc/full-record/WOS:000537109000001.
[9] Hong, Yingyue, Yin, Zhengxi, Guan, Yafu, Zhang, Zhaojun, Fu, Bina, Zhang, Dong H. Exclusive Neural Network Representation of the Quasi-Diabatic Hamiltonians Including Conical Intersections. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2020, 11(18): 7552-7558, https://www.webofscience.com/wos/woscc/full-record/WOS:000574906500013.
[10] Zhang, Zhaojun, Gatti, Fabien, Zhang, Dong H. Full dimensional quantum mechanical calculations of the reaction probability of the H + NH3 collision based on a mixed Jacobi and Radau description. JOURNAL OF CHEMICAL PHYSICS[J]. 2019, 150(20): https://www.webofscience.com/wos/woscc/full-record/WOS:000473301400032.
[11] Zhao, Zhiqiang, Chen, Jun, Zhang, Zhaojun, Zhang, Dong H, Wang, XiaoGang, Carrington, Tucker, Jr, Gatti, Fabien. Computing energy levels of CH4, CHD3, CH3D, and CH3F with a direct product basis and coordinates based on the methyl subsystem. JOURNAL OF CHEMICAL PHYSICS[J]. 2018, 148(7): http://dx.doi.org/10.1063/1.5019323.
[12] Sun, Peng, Zhang, Zhaojun, Chen, Jun, Liu, Shu, Zhang, Dong H. Well converged quantum rate constants for the H-2 + OH -> H2O + H reaction via transition state wave packet. JOURNAL OF CHEMICAL PHYSICS[J]. 2018, 149(6): [13] Shen, Xiangjian, Zhang, Zhaojun, Zhang, Dong H. Methane dissociation on Ni(111): A seven-dimensional to nine-dimensional quantum dynamics study. JOURNAL OF CHEMICAL PHYSICS[J]. 2017, 147(2): http://dx.doi.org/10.1063/1.4991562.
[14] Zhiqiang Zhao, Zhaojun Zhang, Shu Liu, Dong H Zhang. Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism. NATURE COMMUNICATIONS[J]. 2017, 8(1): https://doaj.org/article/51de15a3b64a4a4689d7256a79209e38.
[15] Liu, Tianhui, Zhang, Zhaojun, Fu, Bina, Yang, Xueming, Zhang, Dong H. Mode specificity for the dissociative chemisorption of H2O on Cu(111): a quantum dynamics study on an accurately fitted potential energy surface. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2016, 18(12): 8537-8544, http://cas-ir.dicp.ac.cn/handle/321008/170980.
[16] Shen, Xiangjian, Zhang, Zhaojun, Zhang, Dong H. Communication: Methane dissociation on Ni(111) surface: Importance of azimuth and surface impact site. JOURNAL OF CHEMICAL PHYSICS[J]. 2016, 144(10): http://dx.doi.org/10.1063/1.4943128.
[17] Zhaojun Zhang, Tianhui Liu, Bina Fu, Xueming Yang, Dong H Zhang. First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111). NATURE COMMUNICATIONS[J]. 2016, 7(1): https://doaj.org/article/db632f27e2c840aa94894b1593b14fdd.
[18] Zhao, Zhiqiang, Chen, Jun, Zhang, Zhaojun, Zhang, Dong H, Lauvergnat, David, Gatti, Fabien. Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane. JOURNAL OF CHEMICAL PHYSICS[J]. 2016, 144(20): http://dx.doi.org/10.1063/1.4950028.
[19] Shen, Xiangjian, Zhang, Zhaojun, Zhang, Dong H. Eight-Dimensional Quantum Dynamics Study of CH4 and CD4 Dissociation on Ni(100) Surface. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2016, 120(36): 20199-20205, http://cas-ir.dicp.ac.cn/handle/321008/170162.
[20] Liu, Tianhui, Zhang, Zhaojun, Fu, Bina, Yang, Xueming, Zhang, Dong H. A seven-dimensional quantum dynamics study of the dissociative chemisorption of H2O on Cu(111): effects of azimuthal angles and azimuthal angle-averaging. CHEMICAL SCIENCE[J]. 2016, 7(3): 1840-1845, http://cas-ir.dicp.ac.cn/handle/321008/171032.
[21] 张兆军. 气相六原子反应的动力学研究. 2015, http://cas-ir.dicp.ac.cn/handle/321008/143337.
[22] Zhang, Zhaojun, Chen, Jun, Yang, Minghui, Zhang, Dong H. Time-Dependent Wave Packet Study of the H-2 + CH3 -> H + CH4 Reaction. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2015, 119(50): 12480-12484, http://dx.doi.org/10.1021/acs.jpca.5b07937.
[23] Zhang, Zhaojun, Zhang, Dong H. Effects of reagent rotational excitation on the H + CHD3 -> H-2 + CD3 reaction: A seven dimensional time-dependent wave packet study. JOURNAL OF CHEMICAL PHYSICS[J]. 2014, 141(14): http://dx.doi.org/10.1063/1.4897308.
[24] Zhang, Zhaojun, Zhou, Yong, Zhang, Dong H, Czako, Gabor, Bowman, Joel M. Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2012, 3(23): 3416-3419, http://dx.doi.org/10.1021/jz301649w.

   

（ 1 ） 五原子反应态态量子动力学研究, 负责人, 国家任务, 2022-01--2025-12

现指导学生

杜伟杰  硕士研究生  070304-物理化学