Crystallographic and morphological sensitivity of N2 activation over ruthenium

Ruthenium (Ru) serves as a promising catalyst for ammonia synthesis via the Haber-Bosch process, identification of the structure sensitivity to improve the activity of Ru is important but not fully explored yet. We present here density functional theory calculations combined with micro-kinetic simul...

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Veröffentlicht in:	Chinese journal of chemical physics 2021-06, Vol.34 (3), p.263-272
Hauptverfasser:	Lin, Hao, Liu, Jin-xun, Fan, Hong-jun, Li, Wei-xue
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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