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Boosting Activation of Oxygen Molecules on C 60 Fullerene by Boron Doping
Author(s) -
Li QiaoZhi,
Zheng JiaJia,
Dang JingShuang,
Zhao Xiang
Publication year - 2015
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.201402620
Subject(s) - fullerene , boron , molecule , catalysis , oxygen , chemistry , adsorption , density functional theory , photochemistry , computational chemistry , organic chemistry
The activation of oxygen molecules on boron‐doped C 60 fullerene (C 59 B) and the subsequent water formation reaction are systematically investigated by using hybrid density functional calculations. Results indicate that C 59 B shows a favorable ability to activate oxygen molecules both kinetically and thermodynamically. The oxygen molecule is first adsorbed on the boron atom, which is identified to be the most reactive site in C 59 B for O 2 adsorption because of its high positive charge and spin density. The adsorption structure C 59 BO 2 can further isomerize to form two products with small reaction barriers. Water formation reactions upon these two structures are energetically favorable and suggest a four‐electron mechanism for the oxygen reduction reaction catalyzed by C 59 B. This work provides a reliable theoretical insight into the catalytic properties of boron‐doped fullerene, which is believed to be helpful to explore fullerene catalysts.