Defect Engineering on Boron Nitride for O2 Activation and Subsequent Oxidative Desulfurization |
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| Authors: | Dr Naixia Lv Jie Yin Wendi Fu Jinrui Zhang Yujun Li Dr Ding Jiang Dr Hongping Li Prof Wenshuai Zhu |
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| Affiliation: | 1. College of Biology and Chemistry, Xingyi Normal University for Nationalities, Xingyi, 562400 P. R. China;2. Institute for Energy Research, School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang, 212013 P. R. China;3. School of Energy and Power Engineering, Jiangsu University, Zhenjiang, 212013 P. R. China |
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| Abstract: | The rational design of highly active hexagonal boron nitride (h-BN) catalysts at the atomic level is urgent for aerobic reactions. Herein, a doping impurity atom strategy is adopted to increase its catalytic activities. A series of doping systems involving O, C impurities and B, N antisites are constructed and their catalytic activities for molecular O2 have been studied by density functional theory (DFT) calculations. It is demonstrated that O2 is highly activated on ON and BN defects, and moderately activated on CB and CN defects, however, it is not stable on NB and OB defects. The subsequent application in oxidative desulfurization (ODS) reactions proves the ON and C-doped (CB, CN) systems to be good choice for sulfocompounds oxidization, especially for dibenzothiophene (DBT). While the BN antisite is not suitable for such aerobic reaction due to the extremely stable B?O*?B species formed during the oxidation process. |
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| Keywords: | boron nitride defect engineering DFT doping oxidative desulfurization |
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