<?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%">Selvaraj, Kaliaperumal</style></author><author><style face="normal" font="default" size="100%">Kurian, Reshmi</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Dependence of Si-29 NMR chemical shielding properties of precursor silicate species, Q(0) on its local structure at the pre-nucleation stages of zeolite synthesis - a DFT based computational correlation</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%">Ab initio method</style></keyword><keyword><style  face="normal" font="default" size="100%">Density Functional Theory (DFT)</style></keyword><keyword><style  face="normal" font="default" size="100%">Electron density</style></keyword><keyword><style  face="normal" font="default" size="100%">NBO analysis</style></keyword><keyword><style  face="normal" font="default" size="100%">Perturbation theory</style></keyword><keyword><style  face="normal" font="default" size="100%">Q(0) silicate species</style></keyword><keyword><style  face="normal" font="default" size="100%">Si-29 NMR chemical shift</style></keyword><keyword><style  face="normal" font="default" size="100%">synthesis</style></keyword><keyword><style  face="normal" font="default" size="100%">zeolite</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2009</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUN</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">1-3</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%">122</style></volume><pages><style face="normal" font="default" size="100%">105-113</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 exploration for new zeolite structures with tailored framework architectures for enhanced catalytic applications requires the knowledge about their nucleation and crystallization at molecular level. Nuclear magnetic resonance (NMR) is one of the most widely tried techniques to understand this. However, by NMR, it is difficult to accurately assign the molecular level precursor silicate structures at the pre-nucleation stages of zeolite synthesis. Hence, understanding the chemical shielding of such precursor molecules using quantum mechanical (QM) computations is extremely useful. Alkali is a fundamental component in the alkali based hydrothermal zeolite synthesis and its nature plays a major role. In the present report, we attempt to understand the differences in the local structure of the primary building block such as Si(OH)(4) (Q(0) silicate species) due to the associated alkali and their influence on NMR chemical shielding properties. Present work reports the calculation of Si-29 NMIR isotropic chemical shifts of T species with different cations such as Na, K and Ca using density functional theory (DFT). Results of natural bonding orbital (NBO) analysis, Perturbation theory energy analysis and electron density iso-surfaces were employed to obtain a deeper insight about their influence on the chemical shielding and on zeolite synthesis. (C) 2009 Elsevier Inc. All rights reserved.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">1-3</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%">&lt;p&gt;3.220&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%">Verma, Tushar Singh</style></author><author><style face="normal" font="default" size="100%">Dar, Afshana Hassan</style></author><author><style face="normal" font="default" size="100%">Dar, Manzoor Ahmad</style></author><author><style face="normal" font="default" size="100%">Selvaraj, Kaliaperumal</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%">Computational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction</style></title><secondary-title><style face="normal" font="default" size="100%">Inter.</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Atom pair catalysts</style></keyword><keyword><style  face="normal" font="default" size="100%">Density Functional Theory (DFT)</style></keyword><keyword><style  face="normal" font="default" size="100%">Electrochemical nitrogen reduction reaction (eNRR)</style></keyword><keyword><style  face="normal" font="default" size="100%">hydrogen evolution reaction (HER)</style></keyword><keyword><style  face="normal" font="default" size="100%">IR stretching frequencies</style></keyword><keyword><style  face="normal" font="default" size="100%">N-N bond length</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%">58</style></volume><pages><style face="normal" font="default" size="100%">1345-1358</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Robust electrocatalytic atom pair compositions (APCs) where Nitrogen Reduction Reaction (NRR) is more enhanced over competing Hydrogen Evolution Reaction (HER) is searched for using computational studies based on Density Functional Theory based methods. Atomic pairs are anchored on mechanically and thermally stable graphene surfaces. A wide range of transition metal based atom pair compositions from 3d, 4d, and 5d groups are systematically investigated for reduction of dinitrogen molecule with lower reduction barrier as compared to HER. APR compositions of Ni-Rh with an overall limiting potential of -0.22 V, Fe-W with an overall limiting potential of -0.26 V and Co-Pt with an overall limiting potential of -0.28 V are identified as the most potent atomic pairs for enhanced nitrogen reduction reaction over the HER. Finally, the performance of most potent composition, viz., Ni-Rh is validated to be consistent with respect to their thermodynamic stability and performance within the solvent effects.&lt;/p&gt;
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