<?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%">Joshi, Kavita</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Electronic fingerprints for diverse interactions of methanol with various Zn-based systems</style></title><secondary-title><style face="normal" font="default" size="100%">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%">Electronic properties</style></keyword><keyword><style  face="normal" font="default" size="100%">Methanol</style></keyword><keyword><style  face="normal" font="default" size="100%">Zn-based systems</style></keyword><keyword><style  face="normal" font="default" size="100%">ZnO</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2023</style></year><pub-dates><date><style  face="normal" font="default" size="100%">OCT</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">736</style></volume><pages><style face="normal" font="default" size="100%">122350</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	We have investigated various Zn-based catalysts for their interaction with methanol (MeOH). MeOH is one of the most critical molecules being studied extensively, and Zn-based catalysts are widely used in many industrially relevant reactions involving MeOH. We note that the same element (Zn and O, in the present study) exhibits different catalytic activity in different environments. The changing environment is captured in the underlying electronic structure of the catalysts. In the present work, we compared the electronic structure of Zn-based systems, i.e., ZnAl2O4 and ZnO along with oxygen preadsorbed Zn (O-Zn) and metallic Zn. We demonstrate the one-to-one correlation between the pDOS of the bare facet and the outcome of that facet's interaction (i.e. either adsorption or dissociation of MeOH) with MeOH. These findings would pave the way towards the in-silico design of catalysts.&lt;/p&gt;
</style></abstract><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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	1.9&lt;/p&gt;
</style></custom4></record><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%">Samant, Ramnath</style></author><author><style face="normal" font="default" size="100%">Saraf, Deepashri</style></author><author><style face="normal" font="default" size="100%">Adhikari, Rajendra P.</style></author><author><style face="normal" font="default" size="100%">Shilkar, Omkar</style></author><author><style face="normal" font="default" size="100%">Raikar, Sakshit</style></author><author><style face="normal" font="default" size="100%">Silveira, Allan</style></author><author><style face="normal" font="default" size="100%">Sawant, Manthan</style></author><author><style face="normal" font="default" size="100%">Sappati, Subrahmanyam</style></author><author><style face="normal" font="default" size="100%">Joshi, Niharika</style></author><author><style face="normal" font="default" size="100%">Desai, Ashish M.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Electronic, magnetic, and mechanical properties of co-doped GaSb: A promising diluted magnetic semiconductor</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Magnetism and Magnetic Materials</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Density functional theory</style></keyword><keyword><style  face="normal" font="default" size="100%">Dilute magnetic semiconductors</style></keyword><keyword><style  face="normal" font="default" size="100%">Electronic properties</style></keyword><keyword><style  face="normal" font="default" size="100%">GaSb</style></keyword><keyword><style  face="normal" font="default" size="100%">mechanical properties</style></keyword><keyword><style  face="normal" font="default" size="100%">Spintronic materials</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2025</style></year><pub-dates><date><style  face="normal" font="default" size="100%">NOV </style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">632</style></volume><pages><style face="normal" font="default" size="100%">173499</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	{Understanding the interplay between magnetism and the electronic structure is crucial for the development of novel spintronic materials. This study employs density functional theory (DFT) calculations to investigate these properties in cubic Gallium Antimonide (GaSb) doped with Cobalt (Co) (Ga1-xCoxSb&lt;/p&gt;
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	Foreign&lt;/p&gt;
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	3.0&lt;/p&gt;
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