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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Autors principals:	Santhanamoorthi Nachimuthu, Che-Chih Chu, Zhong-Lun Li, Kenta Hongo, Ryo Maezono, Yuji Masubuchi, Jyh-Chiang Jiang
Format:	Artigo
Idioma:	Inglês
Publicat:	Elsevier 2025-12-01
Col·lecció:	Materials Today Catalysis
Matèries:	Electrochemical nitrogen reduction reaction (eNRR) NH3 production Perovskite oxynitrides DFT MvK mechanism
Accés en línia:	http://www.sciencedirect.com/science/article/pii/S2949754X25000389
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