Exchange of strong carbon dioxide O C bonds on an MgO surface
Abstract
Thermal desorption (TD) of 16OC18O and 16OC16O gases after 18OC18O adsorption on MgO powders has been observed in the temperature range 350–1000 K. [graphic omitted]. These two exchange reactions were investigated by ab initio calculations with various cluster models including a coordinatively unsaturated oxygen site. The single exchange is found to take place via a bidentate CO3 intermediate, and the double one proceeds with CO3 migration on the surface.