<?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%">Srivastava, R.</style></author><author><style face="normal" font="default" size="100%">Bennur, T. H.</style></author><author><style face="normal" font="default" size="100%">Srinivas, D.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Factors affecting activation and utilization of carbon dioxide in cyclic carbonates synthesis over Cu and Mn peraza macrocyclic complexes</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Molecular Catalysis A - Chemical</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">benign synthesis</style></keyword><keyword><style  face="normal" font="default" size="100%">Carbon dioxide</style></keyword><keyword><style  face="normal" font="default" size="100%">catalysis by Cu and Mn complexes</style></keyword><keyword><style  face="normal" font="default" size="100%">CO2 activation</style></keyword><keyword><style  face="normal" font="default" size="100%">CO2 fixation</style></keyword><keyword><style  face="normal" font="default" size="100%">CO2 utilization</style></keyword><keyword><style  face="normal" font="default" size="100%">cyclic carbonates</style></keyword><keyword><style  face="normal" font="default" size="100%">polycarbonates</style></keyword><keyword><style  face="normal" font="default" size="100%">spectroscopy</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2005</style></year><pub-dates><date><style  face="normal" font="default" size="100%">FEB</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">2</style></number><publisher><style face="normal" font="default" size="100%">ELSEVIER SCIENCE BV</style></publisher><pub-location><style face="normal" font="default" size="100%">PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS</style></pub-location><volume><style face="normal" font="default" size="100%">226</style></volume><pages><style face="normal" font="default" size="100%">199-205</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The catalytic activities of several Cu and Mn aza complexes for cyclic carbonate synthesis from CO2 and epoxides are reported. The various factors affecting activation of CO2 by metal complexes and its utilization in cyclic carbonate synthesis have been investigated. Fr-IR, UV-vis and EPR spectroscopic investigations reveal that CO2 coordinates to Cu in eta(1)-C mode of coordination. Nature of the ligand and substitution influence the lability of metal-CO2 bonding. The differences in the catalytic activities are correlated with the mode and strength of CO2 binding. (C) 2004 Elsevier B.V. All rights reserved.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">2</style></issue><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%">3.958</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%">Amin, Seerat</style></author><author><style face="normal" font="default" size="100%">Krishnamurty, Sailaja</style></author><author><style face="normal" font="default" size="100%">Dar, Manzoor Ahmad</style></author><author><style face="normal" font="default" size="100%">Joshi, Krati</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Size and morphology dependent activity of Cu clusters for CO2 activation and reduction: a first principles investigation</style></title><secondary-title><style face="normal" font="default" size="100%">ChemPhysChem</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">CO2 activation</style></keyword><keyword><style  face="normal" font="default" size="100%">CO2 hydrogenation</style></keyword><keyword><style  face="normal" font="default" size="100%">Copper clusters</style></keyword><keyword><style  face="normal" font="default" size="100%">Density Functional Theory (DFT)</style></keyword><keyword><style  face="normal" font="default" size="100%">molecular dynamics</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%">DEC</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">25</style></volume><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Various Cu-based materials in diverse forms have been investigated as efficient catalysts for electrochemical reduction of CO2; however, they suffer from issues such as higher over potential and poor selectivity. The activity and selectivity of CO2 electro reduction have been shown to change significantly when the surface morphology (steps, kinks, and edges) of these catalysts is altered. In light of this, size and morphology dependent activity of selected copper clusters, Cun (n=2-20) have been evaluated for the activation and reduction of CO2 molecule. The phase-space of these copper clusters is rich in conformations of distinct morphologies starting from planar, 2D geometries to prolate-shaped geometries and also high-symmetry structures. The binding efficiency and the activation of CO2 are highest for medium sized clusters (n=9-17) with prolate-morphologies as compared to small or larger sized CunCO(2) clusters that are existing mainly as planar (triangular, tetragonal etc.) or highly-symmetric geometries (icosahedron, capped-icosahedron etc.), respectively. The best performing (prolate-shaped) CunCO2 conformations are quite fluxional and also they are thermally stable, as demonstrated by the molecular dynamics simulations. Furthermore, on these CunCO(2) conformations, the step-by-step hydrogenation pathways of CO2 to produce value-added products like methanol, formic acid, and methane are exceptionally favorable and energy-efficient.&lt;/p&gt;
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	Foreign&lt;/p&gt;
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	2.9&lt;/p&gt;
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