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Facet-specific nitrogen vacancy engineering in BaMO2N (M = Ta, Nb) for enhanced electrochemical ammonia production: Insights from first-principles calculations

Developing efficient electrocatalysts for the electrochemical nitrogen (N2) reduction reaction (eNRR) under ambient conditions is essential for sustainable ammonia (NH3) production. In this study, we have used density functional theory (DFT) calculations to investigate the eNRR performance of two pe...

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Principais autores: Santhanamoorthi Nachimuthu, Che-Chih Chu, Zhong-Lun Li, Kenta Hongo, Ryo Maezono, Yuji Masubuchi, Jyh-Chiang Jiang
Format: Artigo
Sprog:Inglês
Udgivet: Elsevier 2025-12-01
Serier:Materials Today Catalysis
Fag:
Electrochemical nitrogen reduction reaction (eNRR)
NH3 production
Perovskite oxynitrides
DFT
MvK mechanism
Online adgang:http://www.sciencedirect.com/science/article/pii/S2949754X25000389
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