【1】 Lu Li , Xin Huang, Yong-Fan Zhang, Xin Guo, Wen-Kai Chen*.
First-principles investigation of H2O on HfO2 (1 1 0) surface.
App Surf Sci, 2013, 264, 424-432.
【2】 Wei-Na Zhao, Wen-Kai Chen*.
Structures and electronic properties of a Co2P cluster deposited on the rutile TiO2(110) Surface by first principles calculations.
J Theor Comput Chem, 2013, 12(1), 1250102.
【3】 Wei-Na Zhao, Hua-Xiang Lin, Yi Li, Yong-Fan Zhang, Xin Huang, Wen-kai Chen*.
Growth mechanism of palladium clusters on rutile TiO2(110) surface.
J Nat Gas Chem 2012, 21(5): 544–555. doi:10.1016/S1003-9953(11)60403-9.
【4】 Yu-Dong Du, Wen-Kai Chen*, Yong-Fan Zhang, Xin Guo.
Study of CO adsorption on perfect and defective pyrite (100) surfaces by density functional theory.
J Nat Gas Chem, 2011, 20 (1): 60-64. DOI: 10.1016/s1003-9953(10)60146-6
【5】 Bao-Zhen Sun, Wen-Kai Chen*, Yi-Jun Xu.
Reaction mechanism of CO oxidation on Cu2O(111): A density functional study.
J Chem Phys, 2010, 133 (15), 154502.
【6】 Bao-Zhen Sun, Wen-Kai Chen*, Yi-Jun Xu*.
Coadsorption of CO and NO on the Cu2O(111) surface: A periodic density functional theory study.
J Chem Phys, 2009, 131(17), 174503-1-174503-8
【7】 Bao-Zhen Sun, Wen-Kai Chen*, Jin-De Zheng, Chun-Hai Lu.
Roles of oxygen vacancy in the adsorption properties of CO and NO on Cu2O(1 1 1) surface: Results of a first-principles study.
Appl Surf Sci, 2008, 255(5): 3141-3148
【8】 Xia Wang, Wen-Kai Chen*, Chun-Hai Lu.
A periodic density functional theory study of the dehydrogenationof methanol over CuCl(111) surface.
Appl Surf Sci, 2008, 254(15): 4421-4431
【9】 Xiang-Lan Xu, Wen-Kai Chen*, Zhan-Hong Chen, Yi Li, Jun-Qian Li.
Interaction of CO and NO with the Spinel CuCr2O4 (100) Surface: A DFT Study.
Int J Quant Chem, 2008, 108(9): 1435-1443
【10】 Xiang-Lan Xu, Wen-Kai Chen*, Jun-Qian Li.
First-principles Periodic Study of O2 Adsorption and Dissociation on the CuCr2O4 (100) Surface.
J Mol Struct (THEOCHEM), 2008, 860(1-3): 18-23
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