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Defect Engineering on Boron Nitride for O 2 Activation and Subsequent Oxidative Desulfurization
Author(s) -
Lv Naixia,
Yin Jie,
Fu Wendi,
Zhang Jinrui,
Li Yujun,
Jiang Ding,
Li Hongping,
Zhu Wenshuai
Publication year - 2021
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202000740
Subject(s) - dibenzothiophene , flue gas desulfurization , catalysis , boron nitride , density functional theory , boron , impurity , materials science , oxidative phosphorylation , doping , atom (system on chip) , nitride , chemistry , crystallography , chemical engineering , computational chemistry , nanotechnology , organic chemistry , biochemistry , optoelectronics , computer science , engineering , embedded system , layer (electronics)
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 O 2 have been studied by density functional theory (DFT) calculations. It is demonstrated that O 2 is highly activated on O N and B N defects, and moderately activated on C B and C N defects, however, it is not stable on N B and O B defects. The subsequent application in oxidative desulfurization (ODS) reactions proves the O N and C‐doped (C B , C N ) systems to be good choice for sulfocompounds oxidization, especially for dibenzothiophene (DBT). While the B N antisite is not suitable for such aerobic reaction due to the extremely stable B−O * −B species formed during the oxidation process.