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

Abstract

AbstractComputer simulation of possible distributions of Had and Dad 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.