AB INITIO DESIGN AND UNDERSTANDING OF HETEROGENEOUS CATALYSTS

Abstract

Heterogeneous catalysis has been an important aspect of industrialisation. It is aimed that not only better catalyts can be continually developed, the origin of their activities and the reaction mechanisms are also studied and understood to use as a guide to develop the next generation of catalysts. Using first principles approaches, various thermocatalysts are presented in the first part of the thesis, and in the second part an ab initio modelling method for heterogeneous electrocatalysis is developed. The objectives in the first part are to design various two-dimensional thermocatalysts and understand their underlying working mechanisms. Due to the inadequacies and fundamental flaws in the current method for simulating heterogeneous electrocatalytic reactions, improvements to the current method with the use of a truly nonequilibrium theory to simulate nonequilibrium electrocatalytic processes are proposed in the second part.