Theoretical Study of H2S Adsorption and Dissociation on Mo2 C( 001 ) Surface
We report first principles density functional theory (DFT) results of H2S and SH adsorption and dissociation on the Mo-terminated Mo2C(001 ) surface. We investigated the most stable sites of H2S,SH, H and S on Mo2C (001). HaS is adsorbed either on the Mo top site or bridge site with the adsorbed energy 23.2 kcal · tool-1, 26.1 kcal · mol-1 respectively, which indicates that the adsorption is insensitive to the adsorbed sites, and the final adsorbed configuration is decided by the initial adsorbed site. For the adsorption of SH on the Mo2C(001 ) surface, there are two stable adsorbed sites, fcc site and hcp site and both the two adsorbed sites have nearly adsorption energy about 80.0 kcal ·mol-1. The dissociation of the H2S on both C- and Mo-terminated Mo2C(001) surface are exothermic. Once the first step of dis-sociation occurs, the SH group immediately dehydrogenates further to S and H, due to the larger exother-micity and the lower energy barrier of second reaction.
DFT H2S Adsorption Dissociation Mo2C(001 )
FU Dianling GUO Wenyue LIU Yunjie
College of Science, China University of Petroleum, Qingdao 266580, Shandong, China
国内会议
厦门
英文
140-145
2012-08-01（万方平台首次上网日期，不代表论文的发表时间）