To a theory of electrocatalysis for the hydrogen evolution reaction: The hydrogen chemisorption energy on the transition metal alloys within the Anderson-Newns model

Estimates of the energy of chemisorption of hydrogen (ECH) on a number of alloys of transition metals that are of interest from the viewpoint of a theory of electrocatalysis are made within the Anderson-Newns model. As a simplest example, the behavior of ECH as a function of the position of the Fermi level of a system for nickel containing admixtures of simple metals is studied in a fixed-band approximation. As alternative examples, where this approximation is not fulfilled, a calculation of ECH on tungsten carbide and a Pd1-xAgx alloy is performed. It is shown that agreement between calculated ECH and observed ECH is reached in the case of an Ni1-xCux alloy after taking into account mutual influence of processes of adsorption and segregation on the alloy surface. Dependence of rates of a number of electrochemical reactions on the composition and electronic structure of alloys is discussed for all the alloys considered and a comparison with experiment is performed.