TY - JOUR
T1 - Nitrogen reduction reaction (NRR) modelling: A case that illustrates the challenges of DFT studies in electrocatalysis
AU - Azofra Mesa, Luis
N1 - 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.
PY - 2022/6/24
Y1 - 2022/6/24
N2 - 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.
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.
UR - http://hdl.handle.net/10754/680015
UR - https://linkinghub.elsevier.com/retrieve/pii/S2451910322001387
UR - http://www.scopus.com/inward/record.url?scp=85132910894&partnerID=8YFLogxK
U2 - 10.1016/j.coelec.2022.101073
DO - 10.1016/j.coelec.2022.101073
M3 - Article
SN - 2451-9103
VL - 35
SP - 101073
JO - Current Opinion in Electrochemistry
JF - Current Opinion in Electrochemistry
ER -