期刊
JOURNAL OF APPLIED PHYSICS
卷 129, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/5.0052286
关键词
-
资金
- Key Projects of NSFC-Henan Joint Fund [U1704255, U2004209]
- Key Research Project for the Universities of Henan Province [19B430003, 20A430016]
- National Natural Science Foundation of China [21603109]
- Henan Joint Fund of the National Natural Science Foundation of China [U1404216]
- Dalian High-level Talent Innovation Support Program [2019RQ075]
The study showed that Co-doped SnO2 and oxygen vacancy modified Co-doped SnO2 exhibit improved gas sensitivity to CO, CH4, and H2O, with significantly increased adsorption energy compared to intrinsic SnO2 surfaces. Additionally, the three gas molecules enhance the optical properties of the Co/SnO2 configuration in the visible light range, which benefits research on the potential application of SnO2 sensor materials.
First-principles calculations based on density functional theory were employed to study the adsorption of gas molecules (CH4, CO, H2O) on various SnO2 (110) surfaces. We found that CO and CH4 molecules are weakly adsorbed on intrinsic SnO2 (110) surfaces, and intrinsic SnO2 is sensitive only to the H2O molecule. Compared with the gas molecules adsorbed on the intrinsic SnO2 surfaces, the significantly increased adsorption energy indicates that there is an improvement in the gas sensitivity properties of Co-doped SnO2 (Co/SnO2) and oxygen vacancy modified Co-doped SnO2 (Co/V-O/SnO2) to CO, CH4, and H2O gas. The CO adsorbed on the Co/V-O/SnO2 surface has the strongest adsorption energy (-1.402 eV). We also studied the optical properties of the Co/SnO2 and Co/V-O/SnO2 surfaces influenced by the three gas molecules. We found that the three gas molecules cause an enhancement of the adsorption peaks of Co/SnO2 configuration in the visible light range. Our study benefits research on the potential application of SnO2 sensor materials.
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