Theoretical studies on doping and functionaliztion of graphene to enhance its adsorption capacity and catalytic activity

Abstract

The application of graphene and its modified counterparts as a catalyst in heterogeneous catalytic reactions has been the subject of intensive research in recent times, yet we are far from harvesting its exceptional properties to their maximum potential. Present thesis aims to make further progress in this direction by using sophisticated quantum mechanical methods as tools to unravel the exciting properties of graphene. The work embodied in this thesis addresses various challenges to develop graphene based catalyst, investigates strategies to functionalize pristine graphene to enhance its catalytic efficiency. The decorated graphene have been screened for their role in solid state catalysis in reactions of industrial and academic importance such as CO oxidation, oxygen evolution reaction and nitrogen fixation. Computer modeling has gained recognition for its potential to revolutionize the search for new catalysts for desired application via high-throughput methodologies that allow researchers to scan through thousands of potential catalysts in search of an optimal candidate. In this thesis, central focus is on understanding structure-property relationship on introducing dopants or functionalization of graphene surface through first principle studies. The distinct chemical properties of graphene emerge from a variety of factors like its high adsorption capacity, unique geometric and electronic structures, High carrier mobility and quantum hall effect at room temperature. Understanding these factors at atomistic level is prerequisite for its application in different field of science and technology. Rigorous and state-of-the-art calculations that investigate varied roles of graphene in solid state catalysis provide enough pointers for the design of graphene based heterogeneous catalyst in important reactions such as CO oxidation, nitrogen fixation, oxygen evolution reaction. It is envisaged that work embodied here will help to expand the horizon of applications of this wonder material. newline