Ab initio calculation of gas-phase methyl radical formation over Mg²⁺O^2- and Li⁺O^- adsorption model sites

Abstract:

The interaction of CH4 with Mg2+ O2- and Li+O- adsorption model sites was studied using ab initio calculations and the topology of the charge distribution (Bader's formalism). Results indicate that the Li+O- site is the most active one because its charge density is more conveniently located and presents a lower activation barrier with respect to the Mg2+O2- site. These results give an explanation of the catalytic enhancement which was observed experimentally in the activation of methane over an MgO catalyst with Li added as promoter. © 1990.

Año de publicación:

1990

Keywords:

Fuente:

scopus