Identificador persistente para citar o vincular este elemento: http://hdl.handle.net/10553/75161
Título: In silico design of novel NRR electrocatalysts: cobalt–molybdenum alloys
Autores/as: Castellano-Varona, Blanca
Harb, Moussab
Araña Mesa, Francisco Javier 
Cavallo, Luigi
Azofra Mesa, Luis Miguel 
Clasificación UNESCO: 221001 Catálisis
Fecha de publicación: 2020
Publicación seriada: Chemical Communications 
Resumen: 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.
URI: http://hdl.handle.net/10553/75161
ISSN: 1359-7345
DOI: 10.1039/D0CC05921H
Fuente: Chemical communications [ISSN 1359-7345], v. 56, p. 13343-13346
Colección:Artículos
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