Adsorption and diffusion of OH on Mo modified Pt(111) surface: First-principles theory

作者：Ji Zhi; Jalbout A F; Li Jun Qian^*

来源：Solid State Communications, 2007, 142(3): 148-153.

DOI：10.1016/j.ssc.2007.02.004

• OH
• Pt(111) surface
• density functional theory

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 similar to 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.

• 出版日期2007-4
• 单位福州大学