Design of Metal Sulfide Electrode for Hydrogen Production by Electrolysis

Abstract

Hydrogen evolution reaction (HER) is the cathodic hydrogen evolution reaction in electrolytic cell, but the hydrogen evolution catalytic properties of electrode materials best remains is the precious metal catalyst, therefore, in order to study the catalytic performance is good, and cheap hydrogen evolution electrode materials has become the research hot spot, metal sulfide can be mixed and with good electrical conductivity is it can be used as a necessary condition for hydrogen evolution electrode, The core theory of this paper is the first principle. By taking metal sulfide as the matrix and doping it with 10 metal group elements, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn, we obtained the configuration of 20 metal sulfide by doping it at two different sites of S atom, and inlaid H atom into metal atom. Then, through the use of software to study its catalytic performance, through the free energy analysis, rate analysis, bond length analysis, density of states analysis, charge analysis method, compared and found the most suitable doping metal element V, thus also determined that metal sulfide can be used as hydrogen evolution electrode through metal doping.