Modeling of nickel surface state in electrocatalytic hypophosphite oxidation according to on-line electrochemical mass spectrometry studies

Abstract

Computer simulation of possible distributions of H_ad and D_ad atoms developed on nickel surface as a result of partial reactions of anodic hypophosphite oxidation and cathodic proton (deuteron) discharge from water respectively was used for modeling of the catalyst surface state according to on-line electrochemical mass spectrometry data. The simpliest lattice-gas model gives a probable qualitative description of the catalyst surface state and allows the genesis of electrocatalytic properties of nickel with the electrode potential to be followed. Location of anodic and cathodic half-reactions at special types of sites was evidenced, leading to formation of non-equilibrium H₂, HD and D₂ mixtures with the lower HD content than that predicted theoretically.