TY - JOUR T1 - Mixed metal oxide: a new class of catalyst for methanol activation JF - Applied Surface Science Y1 - 2020 A1 - Mehta, Shweta A1 - Agarwal, Sheena A1 - Kenge, Nivedita A1 - Mekala, Siva Prasad A1 - Patil, Vipul A1 - Raja, T. A1 - Joshi, Kavita KW - DFT KW - MeOH KW - Spontaneous dissociation KW - ZnAl2O4 AB -

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 O-H and one of it's C-H bonds. MeOH activation is compared on two prominent facets of ZnAl(2)O(4 )viz. (2 2 0) and (31 1). While spontaneous O-H bond dissociation is observed on both facets, C-H 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.

VL - 534 U3 -

Foreign

U4 -

6.182

ER -