Computer-aided design of doped oxide catalysts

Abstract

An elementary overview of density functional theory and its application to computational catalyst design is presented. The central concepts like reactivity descriptor, Bronsted–Evans–Polanyi relationship, Sabatier principle and electronic structure factors that have enabled successful design of transition metal alloy surfaces as catalysts for relatively simple reaction systems are discussed. Extension of these concepts to the design of doped oxide catalysts is addressed. A viewpoint on the design of doped oxide catalysts as single site heterogeneous catalysts is provided. The case study presented in the design of doped oxide catalysts illustrates the synergism between experiments and computer aided catalysts design. Here, using doped oxide catalysts, mechanisms of non-and pseudo-Mars and Van Krevelen in heterogeneous catalytic oxidation were unraveled.