Staff View: The first principles calculations of Pt or Au doping on improving the detection of CO by ZnO using density functional theory / Micheal Mage Dorin Zalinda ... [et al.]

The first principles calculations of Pt or Au doping on improving the detection of CO by ZnO using density functional theory / Micheal Mage Dorin Zalinda ... [et al.]

ZnO doped with Pt or Au (Pt/Au-ZnO) exhibits strong gas response at room temperature, making it a promising gas sensing material. Since carbon monoxide (CO) is one of the most hazardous gases in both daily work and life operations, it's critical to develop gas sensors with excellent stability,...

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Main Authors:	Dorin Zalinda, Micheal Mage, Rosli, Rabiatul Adawiyyah, Hamdan, Muhammad Ashraff, Mahmood, Mohamad Syafie, Mohamad Taib, Mohamad Fariz, Hussin, Nur Hafiz
Format:	Article
Language:	English
Published:	Penerbit UiTM (UiTM Press) 2024
Subjects:	QD Chemistry
Online Access:	https://ir.uitm.edu.my/id/eprint/100863/1/100863.pdf https://ir.uitm.edu.my/id/eprint/100863/
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id	my.uitm.ir.100863
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spelling	my.uitm.ir.1008632024-08-21T09:35:58Z https://ir.uitm.edu.my/id/eprint/100863/ The first principles calculations of Pt or Au doping on improving the detection of CO by ZnO using density functional theory / Micheal Mage Dorin Zalinda ... [et al.] srj Dorin Zalinda, Micheal Mage Rosli, Rabiatul Adawiyyah Hamdan, Muhammad Ashraff Mahmood, Mohamad Syafie Mohamad Taib, Mohamad Fariz Hussin, Nur Hafiz QD Chemistry ZnO doped with Pt or Au (Pt/Au-ZnO) exhibits strong gas response at room temperature, making it a promising gas sensing material. Since carbon monoxide (CO) is one of the most hazardous gases in both daily work and life operations, it's critical to develop gas sensors with excellent stability, sensitivity, and selectivity for CO gas. The aim of this study is to investigate the structural and electronic properties of crystal ZnO using CASTEP calculation, and also to elucidate the effect of Pt/Au on ZnO as CO detection with validated functional exchange correlation GGA-PBE that implemented in CASTEP computer code. For each doped material, the composition was changed with 100% of Pt/Au and 0% of O, 80% of Pt/Au and 20% of O, 60% of Pt/Au and 40% of O, 40% of Pt/Au and 60% of O, and 20% of Pt/Au and 80% of O. The geometrical optimization and energy were calculated by GGA-PBE. It is believed that noble metal surface modification of metal oxide is the most practical and efficient way to enhance gas sensing. Because of their strong catalytic activity, noble metal nanoparticles have been demonstrated in multiple studies to enhance ZnO's sensing capabilities. Furthermore, by doping noble metals which are Pt and Au with ZnO, it provides the insight of developing gas sensors for CO detection by determining the formation energy and understanding the energy band structure and the density of states. Penerbit UiTM (UiTM Press) 2024-09 Article PeerReviewed text en https://ir.uitm.edu.my/id/eprint/100863/1/100863.pdf The first principles calculations of Pt or Au doping on improving the detection of CO by ZnO using density functional theory / Micheal Mage Dorin Zalinda ... [et al.]. (2024) Scientific Research Journal <https://ir.uitm.edu.my/view/publication/Scientific_Research_Journal/>, 21 (2): 2. pp. 23-42. ISSN 1675-7009
institution	Universiti Teknologi Mara
building	Tun Abdul Razak Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Teknologi Mara
content_source	UiTM Institutional Repository
url_provider	http://ir.uitm.edu.my/
language	English
topic	QD Chemistry
spellingShingle	QD Chemistry Dorin Zalinda, Micheal Mage Rosli, Rabiatul Adawiyyah Hamdan, Muhammad Ashraff Mahmood, Mohamad Syafie Mohamad Taib, Mohamad Fariz Hussin, Nur Hafiz The first principles calculations of Pt or Au doping on improving the detection of CO by ZnO using density functional theory / Micheal Mage Dorin Zalinda ... [et al.]
description	ZnO doped with Pt or Au (Pt/Au-ZnO) exhibits strong gas response at room temperature, making it a promising gas sensing material. Since carbon monoxide (CO) is one of the most hazardous gases in both daily work and life operations, it's critical to develop gas sensors with excellent stability, sensitivity, and selectivity for CO gas. The aim of this study is to investigate the structural and electronic properties of crystal ZnO using CASTEP calculation, and also to elucidate the effect of Pt/Au on ZnO as CO detection with validated functional exchange correlation GGA-PBE that implemented in CASTEP computer code. For each doped material, the composition was changed with 100% of Pt/Au and 0% of O, 80% of Pt/Au and 20% of O, 60% of Pt/Au and 40% of O, 40% of Pt/Au and 60% of O, and 20% of Pt/Au and 80% of O. The geometrical optimization and energy were calculated by GGA-PBE. It is believed that noble metal surface modification of metal oxide is the most practical and efficient way to enhance gas sensing. Because of their strong catalytic activity, noble metal nanoparticles have been demonstrated in multiple studies to enhance ZnO's sensing capabilities. Furthermore, by doping noble metals which are Pt and Au with ZnO, it provides the insight of developing gas sensors for CO detection by determining the formation energy and understanding the energy band structure and the density of states.
format	Article
author	Dorin Zalinda, Micheal Mage Rosli, Rabiatul Adawiyyah Hamdan, Muhammad Ashraff Mahmood, Mohamad Syafie Mohamad Taib, Mohamad Fariz Hussin, Nur Hafiz
author_facet	Dorin Zalinda, Micheal Mage Rosli, Rabiatul Adawiyyah Hamdan, Muhammad Ashraff Mahmood, Mohamad Syafie Mohamad Taib, Mohamad Fariz Hussin, Nur Hafiz
author_sort	Dorin Zalinda, Micheal Mage
title	The first principles calculations of Pt or Au doping on improving the detection of CO by ZnO using density functional theory / Micheal Mage Dorin Zalinda ... [et al.]
title_short	The first principles calculations of Pt or Au doping on improving the detection of CO by ZnO using density functional theory / Micheal Mage Dorin Zalinda ... [et al.]
title_full	The first principles calculations of Pt or Au doping on improving the detection of CO by ZnO using density functional theory / Micheal Mage Dorin Zalinda ... [et al.]
title_fullStr	The first principles calculations of Pt or Au doping on improving the detection of CO by ZnO using density functional theory / Micheal Mage Dorin Zalinda ... [et al.]
title_full_unstemmed	The first principles calculations of Pt or Au doping on improving the detection of CO by ZnO using density functional theory / Micheal Mage Dorin Zalinda ... [et al.]
title_sort	first principles calculations of pt or au doping on improving the detection of co by zno using density functional theory / micheal mage dorin zalinda ... [et al.]
publisher	Penerbit UiTM (UiTM Press)
publishDate	2024
url	https://ir.uitm.edu.my/id/eprint/100863/1/100863.pdf https://ir.uitm.edu.my/id/eprint/100863/
_version_	1808976130995126272
score	13.211869

The first principles calculations of Pt or Au doping on improving the detection of CO by ZnO using density functional theory / Micheal Mage Dorin Zalinda ... [et al.]

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