CO Oxidation at SnO2/Pt3Sn(111) Interfaces
Artikel i vetenskaplig tidskrift, 2018

Segregation induced formation of oxide/metal interfaces can significantly influence the catalytic activity of alloy nanoparticles. One example is Pt3Sn nanoparticles, which are known to segregate into SnOXand an Sn deficient alloy phase during typical operating conditions for CO oxidation. Here, we use density functional theory calculations to investigate CO oxidation over Pt3Sn(111) supported SnO2and (SnO2)3, representing the initial state of segregation. The results are compared to CO oxidation at an interface between bulk-like SnO2and Pt3Sn(111). The barrier for CO oxidation via a Mars–van Krevelen mechanism is found to be lower on SnO2and (SnO2)3as compared to the bulk-like model. However, the regeneration of the finite systems is associated with higher barriers for O2dissociation which may become the rate limiting step in the low temperature regime where the metal surface can be assumed to be CO covered. Graphical Abstract: [Figure not available: see fulltext.].

Bimetallic catalysts

Metal oxides

Heterogeneous catalysis

CO oxidation

Författare

Matthias Vandichel

Chalmers, Fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Henrik Grönbeck

Kompetenscentrum katalys (KCK)

Chalmers, Fysik, Kemisk fysik

Topics in Catalysis

1022-5528 (ISSN) 1572-9028 (eISSN)

Vol. 61 14 1458-1464

Länk mellan katalytisk aktivitet och kvantmekaniska beräkningar

Vetenskapsrådet (VR), 2017-01-01 -- 2020-12-31.

Styrkeområden

Nanovetenskap och nanoteknik

Ämneskategorier

Annan kemi

Annan materialteknik

Metallurgi och metalliska material

DOI

10.1007/s11244-018-1044-9

Mer information

Senast uppdaterat

2018-10-19