Theoretical model for CO adsorption and dissociation on clean and K-doped Mo2C surfaces

PISTONESI, C. , PRONSATO, M.E. , BUGYI, L. , JUAN, A.

JOURNAL OF PHYSICAL CHEMISTRY C

AMER CHEMICAL SOC

Lugar: Washington; Año: 2012 vol. 116 p. 24573 - 24581

1932-7447

We studied the effect of K on the adsorption and dissociation of CO on the style="">-Mo2C (001) surface by density functional theory calculations. Molecular CO adsorbs more strongly on Mo-terminated surfaces than on C-terminated ones. Adsorption is energetically more favorable in the presence of preadsorbed potassium. The CO molecule withdraws electron density from the surface, being more extended on the K-doped surface. The CO dissociation was also evaluated, and reaction pathways were modeled, revealing that the C-terminated surface is energetically less favorable than the Mo-terminated one. For both surfaces, the activation energy barrier for dissociation increases with the K content. C-O vibrational frequencies were also computed on K-modified surfaces.