Next Article in Journal
Measurement of Nanomolar Dissociation Constants by Titration Calorimetry and Thermal Shift Assay – Radicicol Binding to Hsp90 and Ethoxzolamide Binding to CAII
Next Article in Special Issue
Binding and Docking Interactions of NO, CO and O2 in Heme Proteins as Probed by Density Functional Theory
Previous Article in Journal
The Eukaryotic Cell Originated in the Integration and Redistribution of Hyperstructures from Communities of Prokaryotic Cells Based on Molecular Complementarity
Previous Article in Special Issue
The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study
Article Menu

Export Article

Open AccessReview
Int. J. Mol. Sci. 2009, 10(6), 2633-2661; doi:10.3390/ijms10062633

Periodic Density Functional Theory Investigation of the Uranyl Ion Sorption on Three Mineral Surfaces: A Comparative Study

Université Paris-Sud 11, Institut de Physique Nucléaire, IPNO bât 100, UMR 8608, F-91406 Orsay, France
*
Author to whom correspondence should be addressed.
Received: 20 May 2009 / Revised: 25 May 2009 / Accepted: 1 June 2009 / Published: 4 June 2009
(This article belongs to the Special Issue Application of Density Functional Theory)
View Full-Text   |   Download PDF [1633 KB, uploaded 19 June 2014]   |  

Abstract

Canister integrity and radionuclides retention is of prime importance for assessing the long term safety of nuclear waste stored in engineered geologic depositories. A comparative investigation of the interaction of uranyl ion with three different mineral surfaces has thus been undertaken in order to point out the influence of surface composition on the adsorption mechanism(s). Periodic DFT calculations using plane waves basis sets with the GGA formalism were performed on the TiO2(110), Al(OH)3(001) and Ni(111) surfaces. This study has clearly shown that three parameters play an important role in the uranyl adsorption mechanism: the solvent (H2O) distribution at the interface, the nature of the adsorption site and finally, the surface atoms’ protonation state. View Full-Text
Keywords: surface; adsorption; water interaction; uranyl adsorption; DFT; sorption surface; adsorption; water interaction; uranyl adsorption; DFT; sorption
Figures

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Roques, J.; Veilly, E.; Simoni, E. Periodic Density Functional Theory Investigation of the Uranyl Ion Sorption on Three Mineral Surfaces: A Comparative Study. Int. J. Mol. Sci. 2009, 10, 2633-2661.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top