龚学庆 - 华东理工大学 - 化学与分子工程学院

研究领域

1. 催化：密度泛函理论计算在工业催化过程和机理研究，催化剂结构表征，以及催化剂设计方面的应用。 2. 材料：密度泛函理论计算在固体材料结构，电子构型，光电性质方面的应用研究。 3. 生物：利用计算机模拟研究生物体系的化学性质，特别是某些功能性蛋白质活性的化学机理。

近期论文

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Xue-Qing Gong and Annabella Selloni Role of steps in the reactivity of the anatase TiO2(101) surface Journal of Catalysis 249, 134-139 (2007) Xue-Qing Gong, Annabella Selloni, Matthias Batzill and Ulrike Diebold Steps on anatase TiO2(101) Nature Materials 5, 665 (2006) Xue-Qing Gong, Annabella Selloni and Andrea Vittadini Density functional theory study of formic acid adsorption on anatase TiO2(001): geometries, energetics and effects of coverage, hydration, and reconstruction The Journal of Physical Chemistry B 110, 2804 (2006) Xue-Qing Gong and Annabella Selloni Reactivity of anatase TiO2 nanoparticles: The role of the minority (001) surface The Journal of Physical Chemistry B 109, 19560 (2005) Xue-Qing Gong, R. Raval and P. Hu CHx hydrogenation on Co(0001): A density functional theory study The Journal of Chemical Physics 122, 024711 (2005) Xue-Qing Gong, R. Raval and P. Hu General insight into CO oxidation: A density functional theory study of the reaction mechanism on platinum oxides Physical Review letters 93, 106104 (2004) Xue-Qing Gong, R. Raval and P. Hu A density functional theory study on the water formation at high coverages and the water effect in the Fischer-Tropsch synthesis Molecular Physics 102, 993 (2004) Xue-Qing Gong, R. Raval and P. Hu CO dissociation and O removal on Co(0001): A density functional theory study Surface Science 562, 247 (2004) E.A.P. Armstrong, R.T. Brown, M.S. Sekwale, N.C. Fletcher, X.-Q. Gong and P. Hu The Unexpected preference for the fac-isomer with the tris(5-ester-substituted-2,2’-bipyridine) complexes of Ruthenium(II) Inorganic Chemistry 43, 1714 (2004) Xue-Qing Gong, Zhi-Pan Liu, Rasmita Raval and P. Hu A systemic study of CO oxidation on metals and metal oxides: Density functional theory calculations Journal of the American Chemical Society 126, 8 (2004) Zhi-Pan Liu, Xue-Qing Gong, Jorge Kohanoff, Cristián Sanchez and P. Hu Catalytic role of metal oxides in gold-based catalysts: A first principles study of CO oxidation on TiO2 supported Au Physical Review Letters 91, 266102 (2003) Xue-Qing Gong, P. Hu and R. Raval The catalytic role of water in CO oxidation The Journal of Chemical Physics 119, 6324 (2003)"