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Nitrogen‐doped C 60 as a robust catalyst for CO oxidation
Author(s) -
Lin IHsiang,
Lu YuHuan,
Chen HsinTsung
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24851
Subject(s) - catalysis , fullerene , chemistry , nitrogen , reaction mechanism , molecule , doping , carbon fibers , superoxide , photochemistry , inorganic chemistry , computational chemistry , materials science , organic chemistry , optoelectronics , composite number , composite material , enzyme
The O 2 activation and CO oxidation on nitrogen‐doped C 59 N fullerene are investigated using first‐principles calculations. The calculations indicate that the C 59 N fullerene is able to activate O 2 molecules resulting in the formation of superoxide species (O 2 −) both kinetically and thermodynamically. The active superoxide can further react with CO to form CO 2 via the Eley–Rideal mechanism by passing a stepwise reaction barrier of only 0.20 eV. Ab initio molecular dynamics (AIMD) simulation is carried out to evidence the feasibility of the Eley–Rideal mechanism. In addition, the second CO oxidation takes place with the remaining atomic O without any activation energy barrier. The full catalytic reaction cycles can occur energetically favorable and suggest a two‐step Eley–Rideal mechanism for CO oxidation with O 2 catalyzed by the C 59 N fullerene. The catalytic properties of high percentage nitrogen‐doped fullerene (C 48 N 12 ) is also examined. This work contributes to designing higher effective carbon‐based materials catalysts by a dependable theoretical insight into the catalytic properties of the nitrogen‐doped fullerene. © 2017 Wiley Periodicals, Inc.