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Adsorption and diffusion of OH on Mo modified Pt(111) surface: First-principles theory |
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| Authors: | Zhi Ji |
| Institution: | a Department of Chemistry, Fuzhou University, Gongye Rd 523, Fuzhou 350002, China b NASA Astrobiology Centre Programme, Department of Chemistry, The University of Arizona, 811 N Alvernon, Apt# 49, Tucson, AZ 85711, United States c State Key Laboratory of Structural Chemistry, Fuzhou 350002, China |
| Abstract: | A first-principles study of adsorption and diffusion of OH on Pt and PtMo(111) surfaces is described. It confirms that the dissociation of water is much easier on PtMo than on pure Pt. Furthermore, we also found that OH binds most strongly at Mo atop site with adsorption energy of −3.32 eV, which is ∼1 eV stronger than binding to the pure Pt(111) surface. OH is much more localized on the PtMo alloy surface than on pure Pt. Both the stranger bond and the higher localization of OH contribute to the enhanced fuel cell performance with PtMo electrodes compared to pure Pt. |
| Keywords: | 73 20 At |
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