Electrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C

Abstract

Greener 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.