Theoretical Evaluation of Possible 2D Boron Monolayer in N2 Electrochemical Conversion into Ammonia

This work aims to explore inorganic boron as an electrochemical catalyst for nitrogen reduction reaction (NRR). The density functional theory approach has been employed to evaluate the free-energy profile for NRR on two stable boron monolayer types (α and β12). Our results revealed that the rate-det...

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Veröffentlicht in:	Journal of physical chemistry. C 2018-11, Vol.122 (44), p.25268-25273
Hauptverfasser:	Liu, Chuangwei, Li, Qinye, Zhang, Jie, Jin, Yonggang, MacFarlane, Douglas R, Sun, Chenghua
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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