Indexed by:
Abstract:
The reaction mechanisms for CO catalytic oxidation by N2O or O-2 on the Co3O4(110) surface were studied by DFT slab calculations. CO chemisorbs preferably at a surface Co3+ site. After the Co3+ site is completely covered, CO adsorbs at the neighboring twofold coordinated surface oxygen atom bonded to Co2+ and Co3+ cations, resulting in the formation of CO2 and an oxygen vacancy with a low energy barrier of 0.033 eV, which rationalizes the experimental observation that Co3O4-based systems are active for CO oxidation at low temperatures. N2O 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 CO2 to proceed with the catalytic cycle. The CO oxidation reaction follows the Marsvan Krevelen mechanism.
Keyword:
Reprint 's Address:
Email:
Version:
Source :
CHEMCATCHEM
ISSN: 1867-3880
Year: 2009
Issue: 3
Volume: 1
Page: 384-392
3 . 8 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:4
CAS Journal Grade:1
Cited Count:
WoS CC Cited Count: 81
SCOPUS Cited Count: 84
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 2
Affiliated Colleges: