人物簡介
李聖剛，男，1978年生於河南省南陽市，理學博士，中國科學院上海高等研究院低碳能源技術轉化中心研究員，博士生導師，“百人計畫”專家。
學習工作經歷
1995-1999 山東大學化學系；本科
1999-2004 美國肯塔基大學化學系；博士， 導師：Dong-Sheng Yang 教授
2004-2009 美國阿拉巴馬大學化學系；博士後研究，導師：David A. Dixon教授
2009-2011 美國阿拉巴馬大學化學系；助理研究科學家
2011-至今 中國科學院上海高等研究院，低碳能源技術轉化中心；“百人計畫”研究員
獎勵榮譽
2000年 肯塔基大學化學系快速啟動獎
2000年 肯塔基大學學生髮展獎
2001年 肯塔基大學藝術與科學研究生院學術獎學金
2003年 肯塔基大學藝術與科學研究生院論文年度獎學金
研究方向
用計算化學研究能源和化學工業領域中的異相催化反應：
(1) 用電子結構計算方法研究異相催化包括光化學及電化學催化在合成氣及二氧化碳催化轉化中的套用，著重於改進和設計新型高效催化劑；
(2) 研究基於過渡金屬尤其是非貴重金屬和稀土金屬，包括混合金屬，金屬氧化物，及以金屬氧化物為載體的金屬催化劑在上述反應中的套用；
(3) 使用密度泛函理論和耦合簇理論以團簇模型，和使用周期性密度泛函理論以表面模型對上述反應做對比研究；
(4) 探索在不同空間和時間尺度上模擬異相催化反應的方法。
最近發表論文
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.
