Citation: Zhouhao Zhu, Hengcong Tao, Jingbin Fu, Yingtang Zhou, Jian Guo, Chunyang Zhai. Screening promising TM-doped CeO₂ monolayer for formaldehyde sensor with high sensitivity and selectivity[J]. Chinese Chemical Letters, ;2023, 34(1): 107476. doi: 10.1016/j.cclet.2022.04.074 shu

Screening promising TM-doped CeO₂ monolayer for formaldehyde sensor with high sensitivity and selectivity

Zhouhao Zhu ^{a, b} ,
Hengcong Tao ^{a, c} ,
Jingbin Fu ^a ,
Yingtang Zhou ^d ,
Jian Guo ^{a, *,} ,
Chunyang Zhai ^{a, e, *,}

a.
School of Petrochemical Engineering & Environment, Zhejiang Ocean University, Zhoushan 316022, China
b.
School of Port and Transportation Engineering, Zhejiang Ocean University, Zhoushan 316022, China
c.
College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310058, China
d.
Key Laboratory of Key Technical Factors in Zhejiang Seafood Health Hazards, Zhejiang Ocean University, Zhoushan 316022, China
e.
School of Materials Science and Chemical Engineering, Ningbo University, Ningbo 315211, China

025125@zjou.edu.cn

zhaichunyang@nbu.edu.cn

Received Date: 28 January 2022
Revised Date: 26 February 2022
Accepted Date: 26 April 2022
Available Online: 1 May 2022

Figures(4)

Developing convenient, fast-response and high-performance formaldehyde detection sensor is significant but challenging. Herein, two CeO₂ phases (Fm3m and P4₂/mnm), three facets (CeO₂(100), CeO₂(110) and CeO₂(111)) and three adsorption sites (top, bridge and hollow) are selected as substrate to interact with formaldehyde. Twenty-eight candidated transition metals (TM) are doped on CeO₂ surfaces to investigate the performance of detecting formaldehyde by density functional theory. It shows that (ⅰ) CeO₂ in a cubic fluorite structure with the space group Fm3m is suitable for formaldehyde adsorption compared with P4₂/mnm; (ⅱ) TM-CeO₂(100) (TM = Au, Hf, Nb, Ta, Zr) are considered as candidated materials to absorb formaldehyde ascribed to lower adsorption energies. The d-band center, partial density of states, charge density difference and electron localization function are employed to clarify the mechanism of TM-doped CeO₂ improving the performance of formaldehyde adsorption. It obviously displays that TM doped CeO₂(100) changes the d orbit and rearranges electrons resulting in the superior ability to the adsorbed formaldehyde. This work provides theoretical guidance and experimental motivation for the development of novel formaldehyde sensor based on metal oxide semiconductor materials.
- Cerium oxide,
- Density functional theory,
- Formaldehyde,
- Metal doping
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Screening promising TM-doped CeO2 monolayer for formaldehyde sensor with high sensitivity and selectivity

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通讯作者: 陈斌, bchen63@163.com

Screening promising TM-doped CeO₂ monolayer for formaldehyde sensor with high sensitivity and selectivity