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A DFT Study of CO Catalytic Oxidation by N 2 O or O 2 on the Co 3 O 4 (110) Surface
Author(s) -
Xu XiangLan,
Yang E,
Li JunQian,
Li Yi,
Chen WenKai
Publication year - 2009
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.200900115
Subject(s) - catalysis , oxygen , vacancy defect , chemistry , atom (system on chip) , density functional theory , reaction mechanism , yield (engineering) , oxygen atom , photochemistry , materials science , crystallography , inorganic chemistry , computational chemistry , molecule , biochemistry , organic chemistry , computer science , embedded system , metallurgy
The reaction mechanisms for CO catalytic oxidation by N 2 O or O 2 on the Co 3 O 4 (110) surface were studied by DFT slab calculations. CO chemisorbs preferably at a surface Co 3+ site. After the Co 3+ site is completely covered, CO adsorbs at the neighboring twofold coordinated surface oxygen atom bonded to Co 2+ and Co 3+ cations, resulting in the formation of CO 2 and an oxygen vacancy with a low energy barrier of 0.033 eV, which rationalizes the experimental observation that Co 3 O 4 ‐based systems are active for CO oxidation at low temperatures. N 2 O or O 2 interacts with the oxygen vacancy site to regenerate the surface, leaving N 2 or the activated O 2 − species to be attacked by the second CO to yield CO 2 to proceed with the catalytic cycle. The CO oxidation reaction follows the Mars– van Krevelen mechanism.