A DFT study on PtMo resistance to SO2 poisoning

• Published in: Science China. Chemistry Vol. 56; no. 7; pp. 1004 - 1008
• Main Authors: Xia, MeiRong, Liu, Ying, Li, Li, Xiong, Kun, Qi, XueQiang, Yang, LinJiang, Hu, BaoShan, Xue, Yun, Wei, ZiDong
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.07.2013; Springer Nature B.V
• Subjects: Adsorption; Bonding strength; Catalysts; Catalytic activity; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Density functional theory; Electronic structure; Poisoning (reaction inhibition); Proton exchange membrane fuel cells; Pt催化剂; SO2; Sulfur trioxide; 中毒; 吸附物种; 密度函数理论; 硫氧化物; 质子交换膜燃料电池; 铂催化剂; PtMo; Pt; partial density of states; density functional theory; fuel cells; SO; electrocatalysis
• ISSN: 1674-7291; 1869-1870
• DOI: 10.1007/s11426-013-4893-x

Pt is a catalyst in proton exchange membrane fuel cell （PEMFC）, and its activity will be degraded in the air due to the exist- ence of SOx impurities. On strategy is introducing of Mo into the Pt catalyst because it can improve the SOx-tolerance capacity. Based on the aforementioned phenomenon, a density function theory （DFT） study on SOx adsorbed on Pt（111） and PtMo（111） was performed to enhance Pt catalytic activity. The adsorption energy of adsorbed species, the net change, partial density of state （PDOS）, and d-band center were calculated and analyzed comparatively. The results show that the presence of Mo-atom weakens the S-Pt bond strength and reduces the adsorption energies for SO2, S and SO3 on PtMo（111）. Moreover, the Mo atom weakens the effects of SO2 on the PtMo（lll） electronic structure and makes the catalyst maintains its original electronic structure after SO2 adsorption as compared with Pt（111）.