First principles study on properties of dopants and defects of palladium and niobium with gas molecules on graphene-based materials using density functional theory / Maisaratul Shamimi Muhamad Shukri

Gas monitoring technologies are in demand in the nanotech field as they are necessary for detecting flammable and hazardous gases. Graphene is widely used in sensing technology due to its fascinating electronic properties. However, the compatibility of graphene with nanoelectronic devices is low and...

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Main Author:	Muhamad Shukri, Maisaratul Shamimi
Format:	Thesis
Language:	English
Published:	2024
Subjects:	Theory of solution
Online Access:	https://ir.uitm.edu.my/id/eprint/107498/1/107498.pdf
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id	my-uitm-ir.107498
record_format	uketd_dc
spelling	my-uitm-ir.1074982024-12-09T22:45:18Z First principles study on properties of dopants and defects of palladium and niobium with gas molecules on graphene-based materials using density functional theory / Maisaratul Shamimi Muhamad Shukri 2024 Muhamad Shukri, Maisaratul Shamimi Theory of solution Gas monitoring technologies are in demand in the nanotech field as they are necessary for detecting flammable and hazardous gases. Graphene is widely used in sensing technology due to its fascinating electronic properties. However, the compatibility of graphene with nanoelectronic devices is low and needs to perform better due to its 2D structure and zero band gap properties. Hence, we present this theoretical study on enhancing the properties of graphene as a gas monitoring sensor in sensing lethal gas molecules to prevent air pollution. The structural and electronic properties of graphene and defect graphene upon gas molecular adsorption are determined by performing the first-principle ab initio density functional theory (DFT) calculation. 2024 Thesis https://ir.uitm.edu.my/id/eprint/107498/ https://ir.uitm.edu.my/id/eprint/107498/1/107498.pdf text en public phd doctoral Universiti Teknologi MARA (UiTM) Faculty of Applied Science
institution	Universiti Teknologi MARA
collection	UiTM Institutional Repository
language	English
topic	Theory of solution
spellingShingle	Theory of solution Muhamad Shukri, Maisaratul Shamimi First principles study on properties of dopants and defects of palladium and niobium with gas molecules on graphene-based materials using density functional theory / Maisaratul Shamimi Muhamad Shukri
description	Gas monitoring technologies are in demand in the nanotech field as they are necessary for detecting flammable and hazardous gases. Graphene is widely used in sensing technology due to its fascinating electronic properties. However, the compatibility of graphene with nanoelectronic devices is low and needs to perform better due to its 2D structure and zero band gap properties. Hence, we present this theoretical study on enhancing the properties of graphene as a gas monitoring sensor in sensing lethal gas molecules to prevent air pollution. The structural and electronic properties of graphene and defect graphene upon gas molecular adsorption are determined by performing the first-principle ab initio density functional theory (DFT) calculation.
format	Thesis
qualification_name	Doctor of Philosophy (PhD.)
qualification_level	Doctorate
author	Muhamad Shukri, Maisaratul Shamimi
author_facet	Muhamad Shukri, Maisaratul Shamimi
author_sort	Muhamad Shukri, Maisaratul Shamimi
title	First principles study on properties of dopants and defects of palladium and niobium with gas molecules on graphene-based materials using density functional theory / Maisaratul Shamimi Muhamad Shukri
title_short	First principles study on properties of dopants and defects of palladium and niobium with gas molecules on graphene-based materials using density functional theory / Maisaratul Shamimi Muhamad Shukri
title_full	First principles study on properties of dopants and defects of palladium and niobium with gas molecules on graphene-based materials using density functional theory / Maisaratul Shamimi Muhamad Shukri
title_fullStr	First principles study on properties of dopants and defects of palladium and niobium with gas molecules on graphene-based materials using density functional theory / Maisaratul Shamimi Muhamad Shukri
title_full_unstemmed	First principles study on properties of dopants and defects of palladium and niobium with gas molecules on graphene-based materials using density functional theory / Maisaratul Shamimi Muhamad Shukri
title_sort	first principles study on properties of dopants and defects of palladium and niobium with gas molecules on graphene-based materials using density functional theory / maisaratul shamimi muhamad shukri
granting_institution	Universiti Teknologi MARA (UiTM)
granting_department	Faculty of Applied Science
publishDate	2024
url	https://ir.uitm.edu.my/id/eprint/107498/1/107498.pdf
_version_	1818588226796912640

First principles study on properties of dopants and defects of palladium and niobium with gas molecules on graphene-based materials using density functional theory / Maisaratul Shamimi Muhamad Shukri

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