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First-principles study of CH4 and NH3 adsorption on graphene oxide epoxy and graphene oxide hydroxyl

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Main Authors: MSM, Shukri, MNS, Saimin, MH, Samat, N., Abdullah, SZN, Demon, NA, Halim, MFM, Taib
Other Authors: zulaikha@upnm.edu.my
Format: Article
Language:English
Published: Universiti Malaysia Perlis (UniMAP) 2021
Subjects:
Graphene oxide (GO)
Methane
Ammonia
First-principles study
Density Functional Theory (DFT)
Online Access:http://dspace.unimap.edu.my:80/xmlui/handle/123456789/69756
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spelling my.unimap-697562021-02-18T04:16:44Z First-principles study of CH4 and NH3 adsorption on graphene oxide epoxy and graphene oxide hydroxyl MSM, Shukri MNS, Saimin MH, Samat N., Abdullah SZN, Demon NA, Halim MFM, Taib zulaikha@upnm.edu.my Graphene oxide (GO) Methane Ammonia First-principles study Density Functional Theory (DFT) Link to publisher's homepage at http://ijneam.unimap.edu.my Chemical functionalities of graphene oxide play an important part in anchoring gas molecules and perhaps selective mechanism in gas sensor. The adsorption behavior of methane (CH4) and ammonia (NH3) gas molecules on graphene oxide epoxy (GO-epoxy) and graphene oxide hydroxyl (GO-hydroxyl) were investigated using first-principles calculations within density functional theory (DFT) method. The structural properties (bond length and adsorption distance), electronic properties (band structures and density of states), adsorption energy (Eads) and Mulliken charge transfer were calculated using generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE) as implemented in DMol3 and Cambridge Serial Total Energy Package (CASTEP) computer codes. After geometrical optimization, there are slight differences in structural properties and electronic properties before and after adsorption of CH4 and NH3 on GO-epoxy and GO-hydroxyl. In comparison between CH4 and NH3 on GO-epoxy and GO-hydroxyl, highest adsorption energy was calculated for NH3 adsorbed on GO-hydroxyl (Eads = -0.775 eV) indicated higher chance of charge transfer to occur compared to others structures. The overall result shows that physisorption behavior is the main interaction between CH3 and NH4 on GO-epoxy and GO-hydroxyl for gas sensors based on GO. 2021-02-18T04:16:44Z 2021-02-18T04:16:44Z 2020-12 Article International Journal of Nanoelectronics and Materials, vol.13(Special Issue), 2020, pages 249-258 1985-5761 (Printed) 1997-4434 (Online) http://dspace.unimap.edu.my:80/xmlui/handle/123456789/69756 en NANOSYM, 2019; Universiti Malaysia Perlis (UniMAP)
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Graphene oxide (GO)
Methane
Ammonia
First-principles study
Density Functional Theory (DFT)
spellingShingle Graphene oxide (GO)
Methane
Ammonia
First-principles study
Density Functional Theory (DFT)
MSM, Shukri
MNS, Saimin
MH, Samat
N., Abdullah
SZN, Demon
NA, Halim
MFM, Taib
First-principles study of CH4 and NH3 adsorption on graphene oxide epoxy and graphene oxide hydroxyl
description Link to publisher's homepage at http://ijneam.unimap.edu.my
author2 zulaikha@upnm.edu.my
author_facet zulaikha@upnm.edu.my
MSM, Shukri
MNS, Saimin
MH, Samat
N., Abdullah
SZN, Demon
NA, Halim
MFM, Taib
format Article
author MSM, Shukri
MNS, Saimin
MH, Samat
N., Abdullah
SZN, Demon
NA, Halim
MFM, Taib
author_sort MSM, Shukri
title First-principles study of CH4 and NH3 adsorption on graphene oxide epoxy and graphene oxide hydroxyl
title_short First-principles study of CH4 and NH3 adsorption on graphene oxide epoxy and graphene oxide hydroxyl
title_full First-principles study of CH4 and NH3 adsorption on graphene oxide epoxy and graphene oxide hydroxyl
title_fullStr First-principles study of CH4 and NH3 adsorption on graphene oxide epoxy and graphene oxide hydroxyl
title_full_unstemmed First-principles study of CH4 and NH3 adsorption on graphene oxide epoxy and graphene oxide hydroxyl
title_sort first-principles study of ch4 and nh3 adsorption on graphene oxide epoxy and graphene oxide hydroxyl
publisher Universiti Malaysia Perlis (UniMAP)
publishDate 2021
url http://dspace.unimap.edu.my:80/xmlui/handle/123456789/69756
_version_ 1698698646697017344
score 13.222552

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