期刊
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
卷 77, 期 -, 页码 217-222出版社
JOURNAL MATER SCI TECHNOL
DOI: 10.1016/j.jmst.2020.10.008
关键词
BiOCl; Surface chlorine vacancy; NOX(NO2NON2O) molecules; Selective reduction
资金
- Beijing Natural Science Foundation [Z180007]
- National Natural Science Foundation of China [11874003, 51672018, 51472016]
- Fundamental Research Fund for Centre University
The activation behavior of NOX molecules at a chlorine vacancy (ClV) on the BiOCl (001) surface was systematically studied using first-principles calculations. It was found that after introducing ClV on BiOCl (001) surfaces, all NOX molecules showed excellent activities with longer chemical bonds. This work provides fundamental insight into the activation of small molecules on defect-rich surfaces of ternary compound catalysts.
Surface vacancies, serving as the activation centers for surface-adsorbed species, have been widely applied in catalysts to improve their activity and selectivity. In the case of ternary compound semiconductors, there is some controversy about exposed atoms and surface defects. Two-dimensional layered BiOCl is an important photocatalyst, which has had numerous studies focused on its oxygen vacancy (O-V) and bismuth vacancy (Bi-V). It has been realized that its (001) surface can consist of exposed halogen atoms rather than oxygen atoms, which thus needs a new explanation for its surface defect engineering mechanism. Using first-principles calculations, the activation behavior of NOX (NO2, NO, N2O) at a chlorine vacancy (ClV) on the BiOCl (001) surface is systematically studied. It is found that after introducing ClV on BiOCl (001) surfaces, NOX molecules all show excellent activities with longer chemical bonds by capturing electrons from the catalyst. Our work furnishes fundamental insight into the activation of small molecules on defect-rich surfaces of ternary compound catalysts. (C) 2021 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
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