Issue 1, 2022

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
13 Oct 2021
Accepted
06 Nov 2021
First published
09 Nov 2021
This article is Open Access
Creative Commons BY-NC license

Mater. Adv., 2022,3, 592-598

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

A. Maibam, S. Krishnamurty and M. Ahmad Dar, Mater. Adv., 2022, 3, 592 DOI: 10.1039/D1MA00953B

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