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.
Keywords: Ag (111) surface; Catalyst; N2 fixation; Nitrogen reduction reaction.