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

Luis Azofra Mesa

doi:10.1016/j.coelec.2022.101073

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

Luis Azofra Mesa

Research output: Contribution to journal › Article › peer-review

12 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 language	English (US)
Pages (from-to)	101073
Journal	Current Opinion in Electrochemistry
Volume	35
DOIs	https://doi.org/10.1016/j.coelec.2022.101073
State	Published - Jun 24 2022
Externally published	Yes

Bibliographical note

KAUST Repository Item: Exported on 2022-09-14
Acknowledgements: I want to thank the support of Prof. González-Díaz and Prof. Doña-Rodríguez from ULPGC in my stage as independent early-career researcher. Special thanks to the KAUST Supercomputing Laboratory (KSL) and its crew by providing the best computational resources and technical assistance.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

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10.1016/j.coelec.2022.101073

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

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.",

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AB - 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.

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JO - Current Opinion in Electrochemistry

JF - Current Opinion in Electrochemistry

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

Abstract

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