@article {47823,
	title = {Role of chemical structure of support in enhancing the catalytic activity of a single atom catalyst toward NRR: a computational study},
	journal = {Frontiers in Chemistry},
	volume = {9},
	year = {2021},
	month = {SEP},
	type = {Article},
	abstract = {Using the periodic density functional theory{\textendash}based methodology, we propose a potential catalytic system for dinitrogen activation, viz., single metal atoms (Mo, Fe, and V) supported on graphene-based sheets. Graphene-based sheets show an excellent potential toward the anchoring of single atoms on them (Mo, Fe, and V) with adsorption energies ranging between 1.048 and 10.893~eV. Factors such as defects and BN doping are noted to enhance the adsorption energies of single metal atoms on the support. The adsorption of a dinitrogen molecule on metal atom{\textendash}anchored graphene-based supports is seen to be highly favorable, ranging between 0.620 and 2.278~eV. The adsorption is driven through a direct hybridization between the d orbitals of the metal atom (Mo, Fe, and V) on the support and the p orbital of the molecular nitrogen. Noticeably, BN-doped graphene supporting a single metal atom (Mo, Fe, and V) activates the N<sub>2</sub> molecule with a red shift in the N{\textendash}N stretching frequency (1,597~cm<sup>-1</sup> as compared to 2,330~cm<sup>-1</sup> in the free N<sub>2</sub> molecule). This red shift is corroborated by an increase in the N{\textendash}N bond length (1.23~{\r A} from 1.09~{\r A}) and charge transfer to an N<sub>2</sub> molecule from the catalyst.},
	issn = {2296-2646},
	doi = {10.3389/fchem.2021.733422},
	author = {Senthamaraikannan, Thillai Govindaraja and Kaliaperumal, Selvaraj and Krishnamurty, Sailaja}
}
