Ag (111) surface for ambient electrolysis of nitrogen to ammonia.

In this paper, the reaction process of N2 convert to NH3 catalyzed by Ag (111) surface was obtained through the construction of Ag (111) surface and computational simulation. The charge transfer in the reaction process and the change of N≡N bond length are described. Since the N2 reduction reaction (NRR) usually occurs under alkaline solution conditions, we calculated and described the coexistence of OH* and N2. At the same time, the co-adsorption structure of OH* and N2 at different adsorption sites was studied.

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.