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In silico design of novel NRR electrocatalysts: cobalt–molybdenum alloys

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Abstract

Metals are amongst the most efficient developed electrocatalysts for nitrogen reduction reaction (NRR) with iron and ruthenium presenting the best catalytic indicators. However, the potential use of metal alloys as NRR electrocatalysts is still underdeveloped. While Co has demonstrated poor electrocatalytic activity for NRR, alloying Co with Mo exhibits an improvement in both N2 physisorption and the stabilisation of the elusive N2H as the first reduced intermediate species. This stabilisation occurs on surface Mo or Co atoms with a high connectivity with Mo. Herein, we report a complete DFT study analysing the potential application of CoMo alloys as catalysts for N2-into-NH3 conversion given the low theoretical overpotentials that they present.

Graphical abstract: In silico design of novel NRR electrocatalysts: cobalt–molybdenum alloys

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Article information


Submitted
01 Sep 2020
Accepted
29 Sep 2020
First published
29 Sep 2020

Chem. Commun., 2020, Advance Article
Article type
Communication

In silico design of novel NRR electrocatalysts: cobalt–molybdenum alloys

B. Castellano-Varona, M. Harb, J. Araña, L. Cavallo and L. M. Azofra, Chem. Commun., 2020, Advance Article , DOI: 10.1039/D0CC05921H

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