01430nas a2200133   4500008004100000245009700041210006900138260000800207520088800215100002201103700002601125700002401151856012101175       2021                        eng d00aElectrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C0 aElectrocatalytic nitrogen reduction directed through the pband c  cNOV3 aGreener modes of ammonia synthesis via the electrocatalytic route have been investigated on pristine and defective Mo2C based monolayers anchored with metal-free boron atom catalysts. Boron single atom catalysts (SACs) on the defective Mo2C monolayer has been found to activate N2 strongly with an adsorption energy of −1.92 eV and reduce it to NH3 efficiently with a significantly low overpotential of 0.41 eV. The exothermic adsorption of N2 and low overpotential for the nitrogen reduction reduction (NRR) appertain to the p-band center of the boron atom catalyst and charge transfer between the adsorbed N2 and the catalyst, respectively. This work brings forth the correlation between electron occupancy on the boron center and NRR catalytic efficiency on a metal-free SACs@Mo2C monolayer couple, thereby serving as a lead in designing metal free electrocatalysts for the NRR.1 aMaibam, Ashakiran1 aKrishnamurty, Sailaja1 aDar, Manzoor, Ahmad  uhttps://library.ncl.res.in/content/electrocatalytic-nitrogen-reduction-directed-through-p-band-center-boron-bsacmo2c