Influence of Pt or Au doping on improving the detection of CO by ZnO: A first-principles calculations study

Shimin Wang; Jiamu Cao; Yu Zhao; Xu Liu; Yiming Guo; Junyu Chen; Weiqi Wang; Rongji Zhang; Yufeng Zhang; Xiaowei Liu; Qiang Fu

doi:10.1016/j.chemphys.2023.111908

Influence of Pt or Au doping on improving the detection of CO by ZnO: A first-principles calculations study

Shimin Wang
, Jiamu Cao^*
, Yu Zhao
, Xu Liu
, Yiming Guo
, Junyu Chen
, Weiqi Wang
, Rongji Zhang
, Yufeng Zhang
, Xiaowei Liu
, Qiang Fu

^*Corresponding author for this work

School of Astronautics

School of Astronautics, Harbin Institute of Technology
China Aerospace Science and Technology Corporation

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

ZnO doped with Pt or Au (Pt/Au-ZnO) is considered a promising gas sensing material, owing to its high gas response at room temperature. Despite several experiments that have discovered the phenomenon, its promoting mechanism and gas adsorption behavior is still unclear. Thus, through the first-principles methods, this work illustrated the adsorption behavior and the electrical properties of CO on Pt/Au-ZnO. We elucidated the mechanism of enhancing the CO gas sensitivity of ZnO due to Pt or Au doping, which fills the theoretical gap from the microscopic scale and provides a theoretical basis for the research of CO detection.

Original language	English
Article number	111908
Journal	Chemical Physics
Volume	570
DOIs	https://doi.org/10.1016/j.chemphys.2023.111908
State	Published - 1 Jun 2023

Keywords

CO gas adsorption
First principles calculations
Pt/Au-ZnO
ZnO

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10.1016/j.chemphys.2023.111908

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title = "Influence of Pt or Au doping on improving the detection of CO by ZnO: A first-principles calculations study",

abstract = "ZnO doped with Pt or Au (Pt/Au-ZnO) is considered a promising gas sensing material, owing to its high gas response at room temperature. Despite several experiments that have discovered the phenomenon, its promoting mechanism and gas adsorption behavior is still unclear. Thus, through the first-principles methods, this work illustrated the adsorption behavior and the electrical properties of CO on Pt/Au-ZnO. We elucidated the mechanism of enhancing the CO gas sensitivity of ZnO due to Pt or Au doping, which fills the theoretical gap from the microscopic scale and provides a theoretical basis for the research of CO detection.",

keywords = "CO gas adsorption, First principles calculations, Pt/Au-ZnO, ZnO",

author = "Shimin Wang and Jiamu Cao and Yu Zhao and Xu Liu and Yiming Guo and Junyu Chen and Weiqi Wang and Rongji Zhang and Yufeng Zhang and Xiaowei Liu and Qiang Fu",

note = "Publisher Copyright: {\textcopyright} 2023 Elsevier B.V.",

year = "2023",

month = jun,

day = "1",

doi = "10.1016/j.chemphys.2023.111908",

language = "英语",

volume = "570",

journal = "Chemical Physics",

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TY - JOUR

T1 - Influence of Pt or Au doping on improving the detection of CO by ZnO

T2 - A first-principles calculations study

AU - Wang, Shimin

AU - Cao, Jiamu

AU - Zhao, Yu

AU - Liu, Xu

AU - Guo, Yiming

AU - Chen, Junyu

AU - Wang, Weiqi

AU - Zhang, Rongji

AU - Zhang, Yufeng

AU - Liu, Xiaowei

AU - Fu, Qiang

PY - 2023/6/1

Y1 - 2023/6/1

N2 - ZnO doped with Pt or Au (Pt/Au-ZnO) is considered a promising gas sensing material, owing to its high gas response at room temperature. Despite several experiments that have discovered the phenomenon, its promoting mechanism and gas adsorption behavior is still unclear. Thus, through the first-principles methods, this work illustrated the adsorption behavior and the electrical properties of CO on Pt/Au-ZnO. We elucidated the mechanism of enhancing the CO gas sensitivity of ZnO due to Pt or Au doping, which fills the theoretical gap from the microscopic scale and provides a theoretical basis for the research of CO detection.

AB - ZnO doped with Pt or Au (Pt/Au-ZnO) is considered a promising gas sensing material, owing to its high gas response at room temperature. Despite several experiments that have discovered the phenomenon, its promoting mechanism and gas adsorption behavior is still unclear. Thus, through the first-principles methods, this work illustrated the adsorption behavior and the electrical properties of CO on Pt/Au-ZnO. We elucidated the mechanism of enhancing the CO gas sensitivity of ZnO due to Pt or Au doping, which fills the theoretical gap from the microscopic scale and provides a theoretical basis for the research of CO detection.

KW - CO gas adsorption

KW - First principles calculations

KW - Pt/Au-ZnO

KW - ZnO

UR - https://www.scopus.com/pages/publications/85151414030

U2 - 10.1016/j.chemphys.2023.111908

DO - 10.1016/j.chemphys.2023.111908

M3 - 文章

AN - SCOPUS:85151414030

SN - 0301-0104

VL - 570

JO - Chemical Physics

JF - Chemical Physics

M1 - 111908

ER -

Influence of Pt or Au doping on improving the detection of CO by ZnO: A first-principles calculations study

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Keywords

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