<?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%">Samal, Pragnya Paramita</style></author><author><style face="normal" font="default" size="100%">Krishnamurty, Sailaja</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">First-principles simulation of active site selectivity for CO2 and H2 adsorption on Mg(OH)+/Mg2+ and Ca(OH)+/Ca2+ zeolites</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physical Chemistry C</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2024</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%">128</style></volume><pages><style face="normal" font="default" size="100%">21659-21671</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	One very effective strategy for addressing global warming and transitioning to sustainable energy sources is selective CO2 separation over H-2. Porous materials, particularly zeolites, have demonstrated enormous potential for energy-efficient separation techniques combined with storage. By altering interactions at cation-binding sites, zeolite's gas adsorption characteristics toward carbon capture can be improved. In this study, Mg and Ca are assessed as extra-framework cations in divalent (Ca2+, Mg2+) and monovalent states (Ca(OH)(+), Mg(OH)(+)) in faujasite and chabazite zeolites for CO2 capture over H-2. The study also explores the impact of mixed cations, viz., a combination of both Ca2+ and Mg2+ in the framework, on their selective adsorption potential. This study uses DFT with dispersion corrections to calculate adsorption energies, enthalpies, and Gibb's free energies of adsorbed CO2 and H-2 molecules. Among the dispersion parameters evaluated, viz., D4, TS/HI, and MBD, D4 approaches experimental accuracy. In general, the adsorption trend obtained for CO2 is Mg FAU &amp;gt; Ca FAU &amp;gt; Mg CHA &amp;gt; Ca CHA &amp;gt; Mg(OH)(+) FAU &amp;gt; Ca(OH)(+) FAU &amp;gt; Mg(OH)(+) CHA &amp;gt; Ca(OH)(+) CHA. The heats of adsorption using PBE+D4 for CO2 are -46 kJ/mol for Ca FAU and -10 kJ/mol for Ca(OH)(+) FAU, respectively. These values closely align with the experimental results of -45 and -6 kJ/mol, respectively, within a chemical accuracy limit of +/- 4 kJ/mol. The relative adsorption energies suggest that for both FAU and CHA, there exists a minimum difference of 26 kJ/mol in adsorption energies between CO2 and H-2. Hence, this piece of work highlights that FAU with Ca and Mg as extra-framework cations in a six-membered cage can be a viable substitute to replace, the current best candidate in literature, viz., Li+, for selective CO2 capture.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">51</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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	3.7&lt;/p&gt;
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