Does Halogen Adsorption Activate the Oxygen Atom on an Oxide Surface? I. A Study of Br-2 and HBr Adsorption on La2O3 and La2O3 Doped with Mg or Zr

作者：Li Bo; Metiu Horia^*

来源：Journal of Physical Chemistry C, 2012, 116(6): 4137-4148.

DOI：10.1021/jp209857s

Experiments suggest that adsorbing halogen atoms on an oxide surface can improve its catalytic properties. We use density functional theory to examine the dissociative adsorption of Br-2 and of HBr on La2O3(001) and on La2O3(001) doped with Mg or Zr. We find that the presence of Br on the surface makes it much easier to make oxygen vacancies. In addition, there is a very strong interaction between the fragments made by the dissociative adsorption of Br2 or HBr: the presence of one fragment increases substantially the binding energy of the other one. We propose that this is a general behavior whenever one fragment is a Lewis acid and the other is a Lewis base, while the oxide is neither.

• 出版日期2012-2-16