<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Mehta, Shweta</style></author><author><style face="normal" font="default" size="100%">Agarwal, Sheena</style></author><author><style face="normal" font="default" size="100%">Kenge, Nivedita</style></author><author><style face="normal" font="default" size="100%">Mekala, Siva Prasad</style></author><author><style face="normal" font="default" size="100%">Patil, Vipul</style></author><author><style face="normal" font="default" size="100%">Raja, T.</style></author><author><style face="normal" font="default" size="100%">Joshi, Kavita</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Mixed metal oxide: a new class of catalyst for methanol activation</style></title><secondary-title><style face="normal" font="default" size="100%">Applied Surface Science</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">MeOH</style></keyword><keyword><style  face="normal" font="default" size="100%">Spontaneous dissociation</style></keyword><keyword><style  face="normal" font="default" size="100%">ZnAl2O4</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2020</style></year><pub-dates><date><style  face="normal" font="default" size="100%">DEC</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">534</style></volume><pages><style face="normal" font="default" size="100%">147449</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;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.&lt;/p&gt;
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</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;6.182&lt;/p&gt;
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