<?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%">Devasia, George</style></author><author><style face="normal" font="default" size="100%">Kumar, Ravi</style></author><author><style face="normal" font="default" size="100%">Vaval, Nayana</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%">Insights into adsorption of various gases on extra-framework cations of zeolite: a dispersion corrected DFT study on zeolite cluster models with Li plus , Na plus and K plus ions</style></title><secondary-title><style face="normal" font="default" size="100%">Microporous and Mesoporous Materials</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">BOMD simulation</style></keyword><keyword><style  face="normal" font="default" size="100%">CO/CO2/H2 separation</style></keyword><keyword><style  face="normal" font="default" size="100%">Extra-framework cation</style></keyword><keyword><style  face="normal" font="default" size="100%">N2/O2 separation</style></keyword><keyword><style  face="normal" font="default" size="100%">zeolites</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%">Nov</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">361</style></volume><pages><style face="normal" font="default" size="100%">112739</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Design of an economical and sustainable gas separation material is relevant in several industrial processes. Zeolites with tunable pore sizes are ideal molecular sieves of many gases. The adsorption centers of these molecular sieves are extra-framework Lewis acid centers. In this study, we attempt to delineate the electronic properties of such centers (Li+, Na+ and K+) and their sorption properties towards N2, O2, CO, CO2 and H2. Negative framework of zeolites are modeled using different cluster models that present distinct electronic environment and role of this environment on the Lewis acidity of the cation. The sorption property towards different gases is evaluated using dispersion corrected DFT studies. The results obtained are benchmarked for one of the studied model using CCSD calculations. The results indicate that while the local environment modulates the adsorption properties, the relative adsorption properties between different ions follow the same order irrespective of the type of negative framework modeled. This reveals that intrinsic atomic properties of the charge compensating cations drive the sorption properties of the zeolites. Adsorption energies compounded with the analysis of IR stretching frequencies of the adsorbed gases reveals that Li centers shows molecular adsorption (charge donation to the cationic centers) towards N2 as compared to O2 and towards CO2/CO as compared to H2, demonstrating the applicability of Li-Zeolites as ideal membranes for oxygen concentrators and syngas separation. These adsorption studies are ratified by the BOMD simulations at 300 K, where H2 and O2 desorbs while N2, CO and CO2 remains adsorbed to the cationic site.&lt;/p&gt;
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	Foreign&lt;/p&gt;
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	5.2&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%">Sreekantan, Sreejith</style></author><author><style face="normal" font="default" size="100%">Singh, Chandrodai Pratap</style></author><author><style face="normal" font="default" size="100%">Krishnamurty, Sailaja</style></author><author><style face="normal" font="default" size="100%">Marimuthu, Banu</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Investigation of the effect of zeolite supports and the role of W-species for one-pot catalytic conversion of cellulose to ethylene glycol: theoretical &amp; experimental studies.</style></title><secondary-title><style face="normal" font="default" size="100%">Chemistry-An Asian Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Cellulose hydrogenolysis</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT studies</style></keyword><keyword><style  face="normal" font="default" size="100%">ethylene glycol</style></keyword><keyword><style  face="normal" font="default" size="100%">zeolites</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%">FEB </style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">18</style></volume><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Endeavors were made to study the influence of various zeolite (HY, NaY, NaZSM-5 and HZSM-5) supports with (Al)-Ni-W metal combination catalysts for the ethylene glycol (EG) production, selectively from cellulose. From the experimental results ZSM-5 (NaZSM-5/73.3% &amp;amp; HZSM-5/67.7%) support is superior over HY &amp;amp; NaY support in selective EG production from cellulose. It was understood that W- species with oxygen vacancies (WO3-x, XPS analysis) plays an important role in producing the glycolaldehyde (GA) intermediate (via C-C cleavages), which on hydrogenation over Ni- sites selectively produce EG. Further, the studies based on the Density Functional Theory (DFT) were conducted to substantiate the involvement of the WO3-x species in the reaction. The adsorption energies and structural changes establish that the C-2-C-3 bond of the glucose elongates and thereby activates on adsorbing to WO3-x sites supporting the formation of GA. Activation of GA on Ni- sites is distinguished by an increase of 0.1 angstrom in C=O bond length, which facilitates the hydrogenation of C=O resulting in EG. The reaction pathway is explained through an analysis of CDD and DOS.&lt;/p&gt;
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	Foreign&lt;/p&gt;
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	4.839&lt;/p&gt;
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