Nitrogen reduction reaction (NRR) modelling: A case that illustrates the challenges of DFT studies in electrocatalysis

Luis Azofra Mesa

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)101073
JournalCurrent Opinion in Electrochemistry
Volume35
DOIs
StatePublished - Jun 24 2022
Externally publishedYes

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