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

creativework.keywords	Keywords	en
dc.contributor.author	Nath, Upasana
dc.date.accessioned	2025-12-01T05:32:35Z
dc.date.issued	2025
dc.description	Supervisor: Sarma, Manabendra
dc.description.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.
dc.identifier.other	ROLL NO.186122113
dc.identifier.uri	https://gyan.iitg.ac.in/handle/123456789/3035
dc.language.iso	en
dc.relation.ispartofseries	TH-3767
dc.rights	https://creativecommons.org/licenses/by-nc-sa/4.0/
dc.rights.uri	https://creativecommons.org/licenses/by-nc-sa/4.0/
dc.title	Atomistic Modelling of Structurally Engineered 2D Materials for Enhanced Gas Sensing and CO2 Conversion
dc.type	Thesis