Computational modeling and synthesis of graphene based materials for gas sensing applications

Abstract

This PhD research work focuses on the study of gas sensing materials under the topic Computational Modeling and Synthesis of Graphene Based Materials for Gas Sensing Applications . The work considers a detailed study of the effect of dopants, functional groups and defects on the structural, adsorption, stability and electronic properties of graphene based materials using density functional theory calculations. Sensitivity of intrinsic and doped graphene based materials is evaluated by measuring the adsorption energies, electronic properties such as band structures and density of states. newline