A DFT Study on CO Oxidation over Co3O4
Artikel i vetenskaplig tidskrift, 2002

A pilot investigation regarding the CO oxidation mechanism at the Co3O4(110) surface is performed by means of first-principles calculations based on density functional theory. Preferred adsorption of CO is found to occur at a surface Co3+ site. A possible mechanism for CO2(g) formation of the Mars–van Krevelen type is also looked into via the monitoring of two inequivalent oxygen abstraction routes. Experimental observations regarding partial surface deactivation are discussed based on surface intermediates. The oxidative property of the Co3O4 substrate, i.e., Co3++e−→Co2+, is found to be crucial for the O abstraction step. This implies that CoAl2O4 is inactive in CO oxidation, in agreement with experiment.

Co3O4

surface magnetism

catalysis

CO oxidation

Författare

Peter Broqvist

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Itai Panas

Chalmers, Institutionen för oorganisk miljökemi

Hans Persson

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Journal of Catalysis

0021-9517 (ISSN) 1090-2694 (eISSN)

Vol. 210 1 198-206

Ämneskategorier

Fysikalisk kemi

Annan fysik

Teoretisk kemi

Den kondenserade materiens fysik

DOI

10.1006/jcat.2002.3678