Atomistic Modelling of Structurally Engineered 2D Materials for Enhanced Gas Sensing and CO2 Conversion

Abstract

This thesis highlights the advancements in gas-sensing and electrocatalytic performance of two-dimensional (2D) materials through strategic structural engineering. Introducing various atomic-scale structural modifications, such as doping, defect, functionalization, the properties of the 2D materials (graphene, oxygen functionalized boron sulfide monolayer, bilayer borophene) are optimized, and show their application towards SO2, NO, and NO2 sensing and electrocatalytic CO2 conversion. Thus, this thesis is an effort toward energy and environmental sustainability, addressing global air pollution and bridging first-principles computational chemistry with materials design for energy-efficient and sustainable technologies.