Role of transition metal d-orbitals in single-atom catalysts for nitric oxide electroreduction to ammonia

[Display omitted] Recently, surging interests exist in direct electrochemical ammonia (NH3) synthesis from nitric oxide (NO) due to the dual benefit of NH3 synthesis and NO removal. However, designing highly efficient catalysts is still challenging. Based on density functional theory, the best ten c...

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Veröffentlicht in:	Journal of colloid and interface science 2023-10, Vol.647, p.375-383
Hauptverfasser:	Kong, Lingyan, Liang, Xiongyi, Wang, Maohuai, Lawrence Wu, Chi-Man
Format:	Artikel
Sprache:	eng
Schlagworte:	ammonia Ammonia synthesis catalysts catalytic activity Computational screening density functional theory electrochemistry Gibbs free energy Machine learning nitric oxide NO removal phosphorus Phosphorus carbide thermal stability
Online-Zugang:	Volltext
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