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

Eric Osei-Agyemang 1 Jean-François Paul 1 Romain Lucas 2 Sylvie Foucaud 2 Sylvain Cristol 1, *
* Auteur correspondant
2 Axe 1 : procédés céramiques
SPCTS - Science des Procédés Céramiques et de Traitements de Surface
Abstract : 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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Soumis le : jeudi 30 octobre 2014 - 09:51:50
Dernière modification le : lundi 29 octobre 2018 - 14:34:18

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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, American Chemical Society, 2014, 118 (24), pp.12952-12961. ⟨10.1021/jp503208n⟩. ⟨hal-01078740⟩

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