01879nas a2200253   4500008004100000022001400041245011500055210006900170260000800239300001100247490000800258520105200266653001601318653001101334653002701345653000801372653001401380653001901394653001401413100002901427700001101456700002601467856013201493       2021                        eng d  a0169-433200aSubstrate augmented catalytic activity towards NRR: a case study of Li doped Al clusters on defective graphene0 aSubstrate augmented catalytic activity towards NRR a case study   cNOV  a1505860 v5663 aDensity 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.10aAl clusters10aAl12Li10aC-3 defective graphene10aDFT10aLi Doping10aN-2 activation10aRed-shift1 aSamal, Pragnya, Paramita1 aPoonam1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/substrate-augmented-catalytic-activity-towards-nrr-case-study-li-doped-al-clusters-defective