A DFT study on PtMo resistance to SO_2 poisoning

查看全文 作　　者：XIA [1]MeiRong;LIU [1]Ying;LI [1]Li;XIONG [1]Kun;QI [1]XueQiang;YANG [1]LinJiang;HU [1]BaoShan;XUE [1]Yun;WEI [1]ZiDong

机构地区：[1]The State Key Laboratory of Power Transmission Equipment & System Security and New Technology, School of Chemistry and Chemical Engineering, Chongqing University

出　　处：《Science China Chemistry》索引2013年第56卷第7期,共5页

基　　金：financially supported by the National Basic Research Program of China (973 Program, 2012CB215500, 2012CB720300);the National Natural Science Foundation of China (51072239, 20936008);the Fundamental Research Funds for the Central Universities (CDJZR-12228802) 摘　　要：Pt is a catalyst in proton exchange membrane fuel cell (PEMFC), and its activity will be degraded in the air due to the existence 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 SO x 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(111) electronic structure and makes the catalyst maintains its original electronic structure after SO2 adsorption as compared with Pt(111). 关键词：SO2 质子交换膜燃料电池 PT催化剂中毒密度函数理论吸附物种硫氧化物铂催化剂

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A DFT study on PtMo resistance to SO_2 poisoning

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