Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/115416
Title: Nitrogen reduction reaction (NRR) modelling: A case that illustrates the challenges of DFT studies in electrocatalysis
Authors: Azofra Mesa, Luis Miguel 
UNESCO Clasification: 230320 Compuestos del nitrógeno
221001 Catálisis
Keywords: Nitrogen conversion
Green ammonia
in-silico design
Hydrogen evolution
Nitrogen oxides
Issue Date: 2022
Journal: Current Opinion in Electrochemistry 
Abstract: Ammonia synthesis via nitrogen reduction reaction (NRR) is amongst the hottest topics in current applied catalysis field. Theoretical investigations usually cover the description of reaction mechanisms in support to the experimental findings but are also used to predict prior-to-synthesis behaviours. This brief review talks about the importance of the methodology, the reliability of the model, and the selectivity, as some of the most significant aspects to correctly develop a DFT-based project on NRR
URI: http://hdl.handle.net/10553/115416
ISSN: 2451-9103
DOI: 10.1016/j.coelec.2022.101073
Source: Current Opinion In Electrochemistry [ISSN 2451-9103], v. 35, 101073, (Octubre 2022)
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