<?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%">Thakkar, Kavita</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%">Exploring the catalytic potential of Mg-Cu alloys for enhanced activity toward CO2 hydrogenation</style></title><secondary-title><style face="normal" font="default" size="100%">Molecular Catalysis </style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">CO2 hydrogenation</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">Mg2Cu</style></keyword><keyword><style  face="normal" font="default" size="100%">MgCu2</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2024</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAR </style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">556</style></volume><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	CO2, a well-known greenhouse gas, is a potential raw material that can produce various chemicals. Dissociation of CO2 to CO or hydrogenation to formate (HCOO*) or carboxyl (COOH*) intermediate is crucial in determining the reaction pathway for CO2 conversion. In this work, we demonstrate that alloys of Mg-Cu exhibit greater activity toward activation and hydrogenation of CO2 than transition metal alloys reported so far. Two different compositions of Mg-Cu, namely Mg2Cu and MgCu2, have been studied using periodic Density Functional Theory (DFT). Our investigations reveal that CO2 chemisorbs on both intermetallic alloys. Coadsorption of CO2 with H2O leads to the spontaneous formation of COOH* over Mg2Cu(224), whereas a negligible barrier (0.04 eV) is observed for MgCu2(311). HCOO* formation has a barrier of 0.34 eV and 0.42 eV on Mg2Cu(224) and MgCu2(311), respectively. Dissociation of CO2 to CO is kinetically unfavourable on both compositions of Mg-Cu. We provide a rationale for the observed activity by analyzing the electronic structure. Notably, the spontaneous hydrogenation of CO2 makes earth -abundant metals suitable candidates for alloying that await experimental verification.&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;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;
	4.6&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%">Thakkar, Kavita</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%">Single-atom alloys of Cu(211) with earth-abundant metals for enhanced activity towards CO2 dissociation</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Molecular Graphics and Modelling </style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">CO2</style></keyword><keyword><style  face="normal" font="default" size="100%">Cu(211)</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">Single atom catalysts</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2024</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JAN</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">126</style></volume><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;CO2, a byproduct from various industrial reactions, must not be released into the atmosphere and should be managed through capture, conversion, and utilization. The first step in converting CO2 into valuable products is to break the C-O bond. This work focuses on designing Single Atom Catalysts (SACs) by doping Cu(211) surface with 13 different s, p, and d block elements with an aim to minimize the activation barrier for C-O bond cleavage. Our work demonstrates that SACs of Mg/Al/Pt@Cu(211) favor CO2 chemisorption compared to Cu(211) where CO2 physisorbs. The barrier for CO2 dissociation is lowest for Mg@Cu(211) and it increases in the order Mg@Cu(211) &amp;lt; Al@Cu(211) &amp;lt; Pt@Cu(211) &amp;lt; Zn@Cu(211) &amp;lt; Ga@Cu(211) &amp;lt; Cu@Cu(211) &amp;lt; Pd@Cu(211). These findings suggest that doping Cu(211) with earth-abundant metal like Mg can potentially be a viable catalyst for CO2 conversion, providing a promising solution to reduce carbon footprint and mitigate climate change.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Journal Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;2.9&lt;/p&gt;
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