The stability and catalytic activity of W(13)@Pt(42) core-shell structure

This paper reports a study of the electronic properties, structural stability and catalytic activity of the W(13)@Pt(42) core-shell structure using the First-principles calculations. The degree of corrosion of W(13)@Pt(42) core-shell structure is simulated in acid solutions and through molecular absorption. The absorption energy of OH for this structure is lower than that for Pt(55), which inhibits the poison effect of O containing intermediate. Furthermore we present the optimal path of oxygen reduction reaction catalyzed by W(13)@Pt(42). Corresponding to the process of O molecular decomposition, the rate-limiting step of oxygen reduction reaction catalyzed by W(13)@Pt(42) is 0.386 eV, which is lower than that for Pt55 of 0.5 eV. In addition by alloying with W, the core-shell structure reduces the consumption of Pt and enhances the catalytic efficiency, so W(13)@Pt(42) has a promising perspective of industrial application.