Periodic DFT and Atomistic Thermodynamic Modeling of Reactivity of H2, O2, and H2O Molecules on Bare and Oxygen Modified ZrC (100) Surface - Université de Limoges Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry C Année : 2014

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

Résumé

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 whereas it is free of hydrogen. Water adsorbs on the bare surface at temperatures below 200 K and dissociates into surface hydroxyl groups, but all water induced features are lost at room temperature. Oxygen modification further activates the (100) surface, and water adsorbs strongly as either atomic O with H2 release or into surface OH and H groups. Thermodynamic stability plots at 300 K for different water coverage predict coverage of 0.75 ML at >10–8 bar. These findings compare well with experimental photoemission studies published in the literature.
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Dates et versions

hal-01078740 , version 1 (30-10-2014)

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Eric Osei-Agyemang, Jean-François Paul, Romain Lucas, Sylvie Foucaud, Sylvain Cristol. Periodic DFT and Atomistic Thermodynamic Modeling of Reactivity of H2, O2, and H2O Molecules on Bare and Oxygen Modified ZrC (100) Surface. Journal of Physical Chemistry C, 2014, 118 (24), pp.12952-12961. ⟨10.1021/jp503208n⟩. ⟨hal-01078740⟩
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