The stability and catalytic activity of W₁₃@Pt₄₂ core-shell structure

This paper reports a study of the electronic properties, structural stability and catalytic activity of the W₁₃@Pt₄₂ core-shell structure using the First-principles calculations. The degree of corrosion of W₁₃@Pt₄₂ 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 Pt₅₅, which inhibits the poison effect of O containing intermediate. Furthermore we present the optimal path of oxygen reduction reaction catalyzed by W₁₃@Pt₄₂. Corresponding to the process of O molecular decomposition, the rate-limiting step of oxygen reduction reaction catalyzed by W₁₃@Pt₄₂ 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 W₁₃@Pt₄₂ has a promising perspective of industrial application.