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Enhanced Catalytic Oxidation of CO on Sulfur‐Doped Boron Nitride
Author(s) -
Liu Bingping,
Lee Jin Yong,
Yan Shihai
Publication year - 2020
Publication title -
chemnanomat
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.947
H-Index - 32
ISSN - 2199-692X
DOI - 10.1002/cnma.201900516
Subject(s) - catalysis , chemisorption , sulfur , adsorption , chemistry , electron transfer , boron nitride , inorganic chemistry , oxygen , desorption , boron , doping , photochemistry , materials science , organic chemistry , optoelectronics
Bridging the gap between homogeneous and heterogeneous catalysis, the single‐atom catalyst supported on a substrate shows extremely high atom efficiency, low cost, excellent stability, and high activity for CO oxidation. Here, we report the catalytic mechanism of CO oxidation on sulfur‐doped h‐BN . The chemisorption activates O 2 via electron transfer from sulfur‐doped h‐BN , inducing a reduction in the bond order of O 2 and lengthening the O−O distance. This variation is helpful for the subsequent oxidation of CO. The oxidation process includes O 2 adsorption, electron reorganization, and two instances each of CO adsorption, oxygen transfer, and CO 2 desorption. The first oxygen transfer from O 2 to CO occurs exothermically by ∼−63.8 kcal/mol with a barrier of ∼12.1 kcal/mol, which is thus the rate‐determining step. The significantly enhanced catalytic performance implies that sulfur doping on h‐BN should have potential applications in the areas of metal‐free catalysts with low cost and high activity.