Theoretical insights into oxygen reduction reaction catalyzed by phosphorus-doped divacancy C3N nanosheet

The catalytic reduction of O2 molecule into H2O is investigated over a P-doped divacancy C3N nanosheet (P-Dv-C3N) by using density functional theory calculations. A negative formation energy is calculated for P-Dv-C3N, suggesting that the introduction of a P atom into divacancy defective C3N would b...

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Veröffentlicht in:	Journal of molecular graphics & modelling 2020-11, Vol.100, p.107647-107647, Article 107647
Hauptverfasser:	Mohammadi-rad, N., Sardroodi, J.J., Esrafili, M.D.
Format:	Artikel
Sprache:	eng
Schlagworte:	C3N nanosheet DFT Metal-free catalyst O2 reduction
Online-Zugang:	Volltext
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