Theoretical models of X–H bonds breaking (X = C, O, and H) over metal surfaces: Used for simulation of catalytic methane steam reforming

Abstract

A short review of the works where theoretical models for describing kinetics of catalytic X–H bonds breaking reactions (X = C, O, and H) over metal surfaces were developed on the basis of concepts of the Dogonadze–Kuznetsov–Levich quantum mechanical theory of chemical processes. Numerical values of the rate constants of these reactions over (111) surfaces of nickel, platinum and rhodium, which are considered as steps of a complex catalytic process of methane steam reforming (MSR) are calculated and compared with experimental data. These rate constants are used for simulations of microkinetic models of the MSR reactions on the catalysts. Effects of external parameters on the MSR rates and on isotope effects are described.