Periodic DFT and Atomistic Thermodynamic Modeling of Reactivity of H2, O2, and H2O Molecules on Bare and Oxygen Modified ZrC (100) Surface

A comprehensive study was carried out using DFT calculation, together with statistical thermodynamics study of oxygen, hydrogen, and water sorption on the bare and ZrO-modified ZrC (100) surface. The bare ZrC (100) surface is found to be fully covered by oxygen whatever the temperature and pressure...

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Veröffentlicht in:	Journal of physical chemistry. C 2014-06, Vol.118 (24), p.12952-12961
Hauptverfasser:	Osei-Agyemang, Eric, Paul, Jean Francois, Lucas, Romain, Foucaud, Sylvie, Cristol, Sylvain
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences or physical chemistry Theoretical and
Online-Zugang:	Volltext
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