Adsorption of cyclohexene and its dehydrogenation intermediates on nAu/Pt(100)(n = 0, 1, 2) surfaces: A DFT study  

作　　者：Hongyan Ma Wenge Xu Zhenfeng Shang Guichang Wang 

机构地区：[1]Department of Chemistry and the Center of Theoretical and Computational Chemistry, Nankai University, Tianfin 300071, China [2]College of Chemistry and Environmental Science, Shanxi Datong University, Datong 037009, Shanxi, China

出　　处：《Journal of Natural Gas Chemistry》2011年第1期34-40,共7页天然气化学杂志（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grants No. 20273034, 20673063);supported by the NKStar HPC program

摘　　要：Adsorption of cyclohexene and its dehydrogenation intermediates on the nAu/Pt（100） （n = 0, 1, 2 means clean Pt, one monolayer and two layers of Au covered Pt surfaces, respectively.） has been investigated by self-consistent （GGA-PW91） density functional theory combined with periodic slab model. It is found that on the clean platinum, there are two kinds of favorable adsorption sites, i.e., hollow sites and bridge sites, and the adsorption energy at the hollow site is larger than that at the bridge site. However, on the Au/Pt and 2Au/Pt surfaces, there are three kinds of adsorption sites, and the adsorption energies are alike at both the bridge site and the top site. The magnitude order of the adsorption energies is as follows： clean Pt Au/Pt 2Au/Pt. The configurations of cyclohexene molecule have been distorted a little during the geometry optimizations. The lengths of C–M （M = Pt or Au, on the top layer of the slab） bonds are closely related to the corresponding adsorption energies.Adsorption of cyclohexene and its dehydrogenation intermediates on the nAu/Pt（100） （n = 0, 1, 2 means clean Pt, one monolayer and two layers of Au covered Pt surfaces, respectively.） has been investigated by self-consistent （GGA-PW91） density functional theory combined with periodic slab model. It is found that on the clean platinum, there are two kinds of favorable adsorption sites, i.e., hollow sites and bridge sites, and the adsorption energy at the hollow site is larger than that at the bridge site. However, on the Au/Pt and 2Au/Pt surfaces, there are three kinds of adsorption sites, and the adsorption energies are alike at both the bridge site and the top site. The magnitude order of the adsorption energies is as follows： clean Pt Au/Pt 2Au/Pt. The configurations of cyclohexene molecule have been distorted a little during the geometry optimizations. The lengths of C–M （M = Pt or Au, on the top layer of the slab） bonds are closely related to the corresponding adsorption energies.

关 键 词：CYCLOHEXENE dehydrogenation intermediates nAu/Pt（100） ADSORPTION density functional theory 

分 类 号：O624.12[理学—有机化学] TQ050.9[理学—化学]