个人简历

教育背景 2007/09-2013/06 吉林大学理论化学研究所物理化学专业 硕博连读 博士 2001/09-2005/07 东北电力大学应用化学系 学士 工作经历 2016/12-至今 吉林大学理论化学研究所 讲师 2015/10-至今 吉林大学原子与分子物理研究所 博士后 2013/06-2015/07 吉林大学超硬材料国家重点实验室 博士后 正在承担或参加科研项目的情况 第59批全国博士后面上项目，金属氢化物催化二氧化碳分子活化机制研究，在研，主持 国家自然科学基金面上项目，21473070，主要参加 国家自然科学基金面上项目21373099，21103064，21073075 参加

研究领域

过渡金属催化反应机理的研究 绿色催化剂设计 金属氢化物反应的理论研究 理论方法的研究

近期论文

1. Yang Wang, Xiaoli Sun*, Jun Zhang, Jilai Li Theoretical Study on Methane C–H Bond Activation by Bare [FeO]+/0/– J. Phys. Chem. A 2017 封面文章 2. Sun Xiaoli, Meng Lingmin, Li Jilai Hydride Transfer in the Reaction of the Cationic Gold Carbene [Au(CH2)]+ with Methane Chem. J. Chinese. U, 2017 3. Zijian Zhao, Dandan Wang, Mingyang Wang, Xiaoli Sun, Liping Wang, Xuri Huang, Li Ma and Zhengqiang Li Proximal environment controlling the reactivity between inorganic sulfide and heme-peptide model RSC Adv., 2016, 6, 78858–78864 4. Junfeng Zhao, Xiaoli Sun, Xuri Huang, Jilai Li A Theoretical Study on the Reactivity and Charge Effect of PtRu Clusters toward Methanol Activation. Acta Phys. -Chim. Sin. 2016, 32, 1175-1182. 5. Junfeng Zhao, Xiaoli Sun*, Xuri Huang, Jilai Li Reaction Mechanisms of Methanol Oxidation by FeIVO Biomimetic Complex Int. J. Quantum. Chem., 2016, 116, 692–701. 6. Zhao Junfeng, Sun Xiaoli, Li Jilai, Huang Xuri Theoretical Study of Methanol C―H and O―H Bond Activation by PtRu Clusters Acta Phys. -Chim. Sin. 2015, 31, 1077-1085. 7. Sun Xiao-Li, Huo Rui-Ping, Bu Yu-Xiang, Li Ji-Lai Benchmark Studies of Density Functional Theory on the Hydrogen Adsorption Chem. J. Chinese. U, 2015, 36(8): 1570-1575. 8. Xianhui Sun, Xiaoli Sun, Caiyun Geng, Haitao Zhao, Jilai Li Benchmark Study on Methanol C?H and O?H Bond Activation by Bare [FeIVO]2+ J. Phys. Chem. A 2014, 118, 7146-7158. 9. Xiaoli Sun, Caiyun Geng, Ruiping Huo, Ulf Ryde and Jilai Li. Large Equatorial Ligand Effects on C–H Bond Activation by Nonheme Iron(IV)-oxo Complexes J. Phys. Chem. B, 2014, 118 (6), 1493–150. 10. Sun Xiaoli, Huang Xuri, Li Jilai, Huo Ruiping, Sun Chia-Chung.. Mechanism Insights of Ethane C–H Bond Activations by Bare [FeIII═O]+: Explicit Electronic Structure Analysis J. Phys. Chem. A. 2012, 116,1475-1485. 11. Sun Xiaoli, Li Jilai, Huang Xuri, Sun Chia-Chung. Recent Advances in Iron-Catalyzed C-H Bond Activation Reactions Curr. Inorg. Chem. 2012, 2, 64-85. 12. Sun Xiaoli, Li Jilai, Huang Xuri, Sun Chia-Chung. Theoretical Study on Activation of C—H and C—Cl Bonds in CH3X (X＝H, Cl) by Fe2＋ Acta. Chim. Sin. 2012, 70, 1245-1249. 13. Sun Xiaoli, Li Jilai, Huang Xuri, Sun Chia-Chung. A Theoretical Study of the Reaction of Fe+ with CH3X (X＝Cl, Br, I) Acta. Chim. Sin. 2013, 71, 749-754.