人物简介

学习工作经历

奖励荣誉

研究方向

最近发表论文

人物简介

李圣刚，男，1978年生于河南省南阳市，理学博士，中国科学院上海高等研究院低碳能源技术转化中心研究员，博士生导师，“百人计划”专家。

学习工作经历

1995-1999 山东大学化学系；本科

1999-2004 美国肯塔基大学化学系；博士， 导师：Dong-Sheng Yang 教授

2004-2009 美国阿拉巴马大学化学系；博士后研究，导师：David A. Dixon教授

2009-2011 美国阿拉巴马大学化学系；助理研究科学家

2011-至今 中国科学院上海高等研究院，低碳能源技术转化中心；“百人计划”研究员

奖励荣誉

2000年 肯塔基大学化学系快速启动奖

2000年 肯塔基大学学生发展奖

2001年 肯塔基大学艺术与科学研究生院学术奖学金

2003年 肯塔基大学艺术与科学研究生院论文年度奖学金

研究方向

用计算化学研究能源和化学工业领域中的异相催化反应：

(1) 用电子结构计算方法研究异相催化包括光化学及电化学催化在合成气及二氧化碳催化转化中的应用，着重于改进和设计新型高效催化剂；

(2) 研究基于过渡金属尤其是非贵重金属和稀土金属，包括混合金属，金属氧化物，及以金属氧化物为载体的金属催化剂在上述反应中的应用；

(3) 使用密度泛函理论和耦合簇理论以团簇模型，和使用周期性密度泛函理论以表面模型对上述反应做对比研究；

(4) 探索在不同空间和时间尺度上模拟异相催化反应的方法。

最近发表论文

1. Wan, H.; Li, S.; Konovaloya, T.A.; Shuler, S.F.; Dixon, D.A.; Street, S.C. “Experimental and Theoretical Studies of the Photoreduction of Copper(II)-Dendrimer Complexes,” J. Phys. Chem. C2008,112, 1335-1344.

2. Li, S.; Peterson, K.A.; Dixon, D.A. “Benchmark Calculations on the Adiabatic Ionization Potentials of M−NH3 (M = Na, Al, Ga, In, Cu, Ag),”J. Chem. Phys. 2008, 128, 154301-1/12.

3. Zhai, H.-J.; Li, S.; Dixon, D.A.; Wang, L.-S. “Probing the Electronic and Structural Properties of Chromium Oxide Clusters (CrO3)n− and (CrO3)n (n = 1−5): Photoelectron Spectroscopy and Density Functional Calculations,” J. Am. Chem. Soc. 2008, 130, 5167-5177.

4. Li, S.; Dixon, D.A. “Molecular Structures and Energetics of the (TiO2)n (n = 1−4) Clusters and Their Anions,” J. Phys. Chem. A2008, 112, 6646-6666.

5. Wan, H.; Li, S.; Konovalova, T.A.; Zhou, Y.; Thrasher, J.S.; Dixon, D.A.; Street, S.C. “Experimental and Theoretical Studies of the Photoreduction of Metal Ions-Dendrimer Complexes: A Nitrogen Centered Free Radical,” J. Phys. Chem. C, 2009, 113, 5358-5367.

6. Li, S.; Hennigan, J.M.; Dixon, D.A.; Peterson, K.A. “Accurate Thermochemistry for Transition Metal Oxide Clusters,” J. Phys. Chem. A2009, 113, 7861-7877.

7. Konovalova, T.A.; Li, S.; Polyakov, N.E.; Focsan, A. L.; Dixon, D.A.; Kispert, L.D. “Measuring Ti(III)–Carotenoid Radical Interspin Distances in TiMCM-41 by Pulsed EPR Relaxation Enhancement Method,” J. Phys. Chem. B2009, 113, 8704-8716.

8. Li, S.; Zhai, H.-J.; Wang, L.-S.; Dixon, D.A. “Structural and Electronic Properties of Reduced Transition Metal Oxide Clusters, M3O8 and M3O8– (M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations,”J. Phys. Chem. A2009, 113, 11273-11288.

9. Li, S.; Dixon, D.A. “Molecular Structures and Energetics of the (ZrO2)n and (HfO2)n (n = 1–4) Clusters and Their Anions,” J. Phys. Chem. A2010, 114, 2665-2683.

10. Craciun, R.; Picone, D.; Long, R.T.; Li, S.; Dixon, D.A.; Peterson, K.A.; Christe, K.O. “Third Row Transition Metal Hexafluorides, Extraordinary Oxidizers, and Lewis Acids: Electron Affinities, Fluoride Affinities, and Heats of Formation of WF6, ReF6, OsF6, IrF6, PtF6, and AuF6,”Inorg. Chem. 2010, 49, 1056-1070.

11. Vasiliu, M.; Li, S.; Peterson, K.A.; Feller, D.; Gole, J.L.; Dixon, D.A. “Structures and Heats of Formation of Simple Alkali Metal Compounds: Hydrides, Chlorides, Fluorides, Hydroxides, and Oxides for Li, Na, and K,” J. Phys. Chem. A2010, 114, 4272-4281.

12. Li, K.; Li, N.; Li, S.; Dixon, D.A.; Klein, T.M. “Tetrakis(dimethylamido) Hafnium Adsorption and Reaction on Hydrogen-Terminated Si(100) Surfaces,” J. Phys. Chem. C2010, 114, 14061-14075.

13. Wang, T.-S.; Navarrete-Lopez, A.M.; Li, S.; Dixon, D.A.; Gole, J.L. “Hydrolysis of TiCl4: the Initial Steps in the Production of TiO2,” J. Phys. Chem. A 2010, 114, 7561-7570.

14. Li, S.; Guenther, C.L.; Kelley, M.S.; Dixon, D.A. “Molecular Strucutures, Acid-Base Properties, and Formations of Group 6 Transition Metal Hydroxides,”J. Phys. Chem. C2011, 115, 8072-8103.

15. Wang, T.-S.; Fang, Z; Gist, N. W.; Li, S.; Dixon, D. A.; Gole, J. L. “Computational Studies of the Hydrolysis Reactions of the Ground and Lowest Triplet Excited States of (TiO2)n (n = 1 – 4) Nanoclusters,” J. Phys. Chem. C2011, 115, 9344-9360.

16. Vasiliu, M.; Li, S.; Arduengo, A.J.; Dixon, D.A. “Bond Energies in Models of the Schrock Metathesis Catalyst,” J. Phys. Chem. C2011, 115, 12106-12120.

17. Tai, T. B.; Nhat, P. V.; Nguyen, M. T.; Li, S.; Dixon, D. A. “Electronic Structure and Thermochemical Properties of Small Neutral and Cationic Lithium Clusters and Boron-Doped Lithium Clusters: Lin0/+ and LinB0/+ (n = 1 – 8),” J. Phys. Chem. A2011, 115, 7673-7686.

18.Li, S.; Dixon, D.A. “Structural and Electronic Near Degeneracy of M3O9– and M3O92– (M = Cr, Mo, W),” J. Phys. Chem. A2011, 115, 19190-19196.

19. Li, K.;Li, S.; Li, N.; Klein, T. M.; Dixon, D. A. “Tetrakis(ethylmethylamido) Hafnium Adsorption and Reaction on Hydrogen-Terminated Si(100) Surfaces,” J. Phys. Chem. C2011, 115, 18560-18571.