Abstract:
In this work, we propose a mixed metal oxide as a catalyst and demonstrate it’s ability to not only activate the MeOH molecule upon adsorption but also dissociate OeH and one of it’s CeH bonds. MeOH activation is compared on two prominent facets of ZnAl2O4 viz. (2 2 0) and (3 1 1). While spontaneous OeH bond dissociation is observed on both facets, CeH bond dissociates only on the (3 1 1) surface. Multiple factors like atomic arrangement and steps on the surface, coordination of surface atoms, and their effective charges have a combined effect on MeOH activation. The (3 1 1) surface offers higher catalytic activity in comparison with (2 2 0) surface. Having a stepped surface, availability of multiple sites, and variation in the charge distribution are some of the reasons for better catalytic performance of (3 1 1) facet. Effect of orientation of MeOH with respect to the surface adds both, information and complexity to the problem. Observations pertinent to understanding this effect are also reported. A detailed analysis of atomic arrangement on the two surfaces provides a rationale as to why MeOH gets dissociated spontaneously on the mixed metal oxide. The promising results reported here opens up a new class of catalyst for research.
