First-principles molecular dynamics simulations of uranyl ion interaction at the water/rutile TiO2(110) interface - IN2P3 - Institut national de physique nucléaire et de physique des particules
Article Dans Une Revue Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces Année : 2012

First-principles molecular dynamics simulations of uranyl ion interaction at the water/rutile TiO2(110) interface

C. Domain
EDF
H. Perron
  • Fonction : Auteur
EDF
H. Catalette
  • Fonction : Auteur

Résumé

The effects of temperature and solvation on uranyl ion adsorption at the water/rutile TiO2(110) interface are investigated by Density Functional Theory (DFT) in both static and Born-Oppenheimer molecular dynamics approaches. According to experimental observations, uranyl ion can form two surface complexes in a pH range from 1.5 to 4.5. Based on these observations, the structures of the complexes at 293 K are first calculated in agreement with vacuum static calculations. Then, an increase in temperature (293 to 425 K) induces the reinforcement of uranyl ion adsorption due to the release of water molecules from the solvation shell of uranyl ion. Finally, temperature can modify the nature of the surface species.

Dates et versions

in2p3-00723823 , version 1 (14-08-2012)

Identifiants

Citer

K. Sebbari, J. Roques, E. Simoni, C. Domain, H. Perron, et al.. First-principles molecular dynamics simulations of uranyl ion interaction at the water/rutile TiO2(110) interface. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2012, 606, pp.1135-1141. ⟨10.1016/j.susc.2012.01.023⟩. ⟨in2p3-00723823⟩
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