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

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.