<?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%">Anis, Insha</style></author><author><style face="normal" font="default" size="100%">Dar, Mohd Saleem</style></author><author><style face="normal" font="default" size="100%">Bhat, Gulzar Ahmad</style></author><author><style face="normal" font="default" size="100%">Rather, Ghulam Mohammad</style></author><author><style face="normal" font="default" size="100%">Dar, Manzoor Ahmad</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Probing the site-specific reactivity and catalytic activity of Ag-n (n=15-20) silver clusters</style></title><secondary-title><style face="normal" font="default" size="100%">ACS Omega</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2022</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUN </style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">7</style></volume><pages><style face="normal" font="default" size="100%">19687-19693</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Density functional theory calculations within the framework of generalized gradient approximation (GGA), meta-GGA, and local functionals were carried out to investigate the reactivity and catalytic activity of Ag-n (n = 15-20) clusters. Our results reveal that all the Ag-n dusters in this size range, except Ag-20, adsorb O-2 preferably in the bridged mode with enhanced binding energy as compared to the atop mode. The O-2 binding energies range from 0.77 to 0.29 in the bridged mode and from 0.36 to 0.15 eV in the atop mode of O-2 adsorption. The strong binding in the case of the bridged mode of O-2 adsorption is also reflected in the increase in O-O bond distance. Natural bond orbital charge analysis and vibrational frequency calculations reveal that enhanced charge transfer occurs to the O-2 molecule and there is significant red shift in the stretching frequency of O-O bond in the case of the bridged mode of O-2 adsorption on the clusters, thereby confirming the above results. Moreover, the simulated CO oxidation reaction pathways show that the oxidation of the CO molecule is highly facile on Ag-16 and Ag-18 clusters involving small kinetic barriers and higher heats toward CO2 formation.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">23</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;
	Foreign&lt;/p&gt;
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	4.132&lt;/p&gt;
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