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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
More From: Chemphyschem : a European journal of chemical physics and physical chemistry
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.