Adsorption of Transition Metal Catalysts on Carbon Supports: A Theoretical Perspective: Understanding the interaction between catalyst and catalyst supports

Abstract

Adsorption is a fundamental process which takes place on a catalyst surface before it dissociates, diffuses over the surface and recombines with other adsorbed species to form the final product. Therefore, in theoretical chemistry understanding of the local geometrical and electronic properties of the adsorbed species on the catalyst surface has been a topic of core focus. In this short review we briefly summarise some of the important developments on theoretical studies related to the adsorption properties of transition metal (TM) catalysts on graphene and graphene-related carbon materials. Prior to this, we will present a discussion on various forms of carbon materials used as catalyst supports, which will be followed by a brief discussion of the fundamentals of the density functional theory (DFT).