<?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%">Poonam</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%">Substrate augmented catalytic activity towards NRR: a case study of Li doped Al clusters on defective graphene</style></title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Al clusters</style></keyword><keyword><style  face="normal" font="default" size="100%">Al12Li</style></keyword><keyword><style  face="normal" font="default" size="100%">C-3 defective graphene</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">Li Doping</style></keyword><keyword><style  face="normal" font="default" size="100%">N-2 activation</style></keyword><keyword><style  face="normal" font="default" size="100%">Red-shift</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2021</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%">566</style></volume><pages><style face="normal" font="default" size="100%">150586</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">Density Functional Theory (DFT) based methods are applied to examine the potential of lithium doped aluminium clusters consisting of 3-13 atoms for dinitmgen molecule activation in terms of N N bond length, redshift in N N bond stretching frequency, nitrogen interaction energy and frontier molecular orbitals analysis. The present work highlights the role of monovacant C-3 defective graphene as a support in fine tuning the catalytic activity of Li doped Al clusters for reduction of N-2. Fundamental insights to synergic binding of clusters with defective graphene is brought out and its role in enhancing activation of dinitmgen molecule is explained. Supported Aln-1Li clusters with six or more atoms are noted to be more active towards N-2 molecule activation as compared to the clusters without support. Dinitrogen molecule undergoes a maximum bond elongation of 1.56 angstrom corresponding to redshift of 1690 cm(-1) on Al7Li@graphene and Al12Li@graphene. This is maximum value reported in context of activation for N-2 molecule till date.</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">6.707</style></custom4></record></records></xml>