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Catalytic Mechanism of CO Oxidation on Three‐Silicon‐Doped Hexagonal Boron Nitride
Author(s) -
Ma Chaoqun,
Liu Bingping,
Wang Hai,
Yan Shihai
Publication year - 2019
Publication title -
chemnanomat
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.947
H-Index - 32
ISSN - 2199-692X
DOI - 10.1002/cnma.201900274
Subject(s) - dopant , catalysis , adsorption , materials science , silicon , boron , desorption , electron transfer , doping , chemical engineering , inorganic chemistry , photochemistry , chemistry , organic chemistry , engineering , optoelectronics , metallurgy
Doped nanomaterials show extremely high atom efficiency, low cost, high stability and activity for CO oxidation, bridging the gap between homogeneous and heterogeneous catalysis. The catalytic mechanism of CO oxidation on three‐silicon‐doped h‐BN is reported. The adsorption of O 2 is more advantageous than CO. The electron transfer from the dopant activates the adsorbed O 2 and initiates the following CO oxidation. The oxidation process includes O 2 adsorption, electron transfer, CO adsorption, oxygen transfer, and CO 2 desorption. The energy barriers for the generation of two CO 2 molecules in N vacancy dopant are 0.50 and 0.33 eV, respectively. The enhanced catalytic performance indicates that three‐silicon‐doped h‐BN has potential applications to fabricate low cost and high activity BN‐based metal‐free catalysts.