Native Defects in α‑Mo2C: Insights from First-Principles Calculations

Molybdenum carbide is a promising material for replacing the hydrogenation catalysts used in industry. It has been synthesized using different sources of molybdenum oxides and carbon, such as molybdenum heptamolybdate, molybdenum oxides, glucose, alkanes, and toluene. Nonstoichiometric material is p...

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Veröffentlicht in:	Journal of physical chemistry. C 2014-11, Vol.118 (44), p.25517-25524
Hauptverfasser:	de Oliveira, Cláudio, Salahub, Dennis R, de Abreu, Heitor A, Duarte, Hélio A
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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