A DFT study of the hematite surface state in the presence of H-2, H2O and O-2 - Université de Lorraine Accéder directement au contenu
Article Dans Une Revue Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces Année : 2013

A DFT study of the hematite surface state in the presence of H-2, H2O and O-2

Résumé

Hematite materials are of crucial interest since they are involved in many physico-chemical applications. However, the alpha-Fe2O3 surface state depends on temperature and surrounding gas composition and pressure. The hydrogen, oxygen and water coverage, the structure and thermodynamic stability of (0001) alpha-Fe2O3 surfaces have been investigated in the DFT + U framework as a function of temperature and partial pressures taking into account the spin effect. In the 300-900 K temperature range, it is mandatory to take into account water adsorption: the outermost iron atoms will be almost fully hydroxylated decreasing the acidic (Lewis) character of the surface. The chemistry of the surface will be dominated by hydrogen bonds. Above 900 K, only the Fe-termination and simply hydrogenated terminations are stable and must be considered.

Dates et versions

hal-01518903 , version 1 (05-05-2017)

Identifiants

Citer

Michael Badawi, Jean-François Paul, Sylvain Cristol, Laurent Cantrel, Sidi M. O. Souvi. A DFT study of the hematite surface state in the presence of H-2, H2O and O-2. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2013, 610, pp.7-15. ⟨10.1016/j.susc.2012.12.012⟩. ⟨hal-01518903⟩
190 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More