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A DFT Study on CO Oxidation over Co3O4

Peter Broqvist (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK)) ; Itai Panas (Institutionen för oorganisk miljökemi) ; Hans Persson (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK))
Journal of Catalysis (0021-9517). Vol. 210 (2002), 1, p. 198-206.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: catalysis, CO oxidation, surface magnetism, Co3O4



Denna post skapades 2010-09-15. Senast ändrad 2013-02-04.
CPL Pubid: 126275

 

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Institutioner (Chalmers)

Institutionen för teknisk fysik, Kemisk fysik (1900-2015)
Kompetenscentrum katalys (KCK)
Institutionen för oorganisk miljökemi (1900-2004)

Ämnesområden

Ytor och mellanytor
Elektronstruktur
Beräkningsfysik
Kemisk fysik
Kvantkemi

Chalmers infrastruktur

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