Electronic Structure Modulation and Photocatalytic Evaluation of Graphene-Based Systems: A Density Functional Theory Approach

This study presents a theoretical investigation of the photocatalytic behavior of pristine and modified carbon-based systems, including TiO₂, graphene nanoplatelets, and TiO₂/graphene nanocomposites. Using Density Functional Theory (DFT), we analyzed the electronic properties—band structure, density of states (DOS), and charge density—of pristine graphene and various doped graphene systems (B-doped, N-doped, and Co-adsorbed graphene). Theoretical insights confirmed the role of dopants and heterojunctions in modulating electronic structure and enhancing charge separation. These findings highlights the promise of graphene-based modifications for high-efficiency photocatalysis.