Uranyl interaction with the hydrated (001) basal face of gibbsite: a combined theoretical and spectroscopic study

The Journal of Chemical Physics
Edouard VeillyEric Simoni

Abstract

The sorption of uranyl cations and water molecules on the basal (001) face of gibbsite was studied by combining vibrational and fluorescence spectroscopies together with density functional theory (DFT) computations. Both the calculated and experimental values of O-H bond lengths for the gibbsite bulk are in good agreement. In the second part, water sorption with this surface was studied to take into account the influence of hydration with respect to the uranyl adsorption. The computed water configurations agreed with previously published molecular dynamics studies. The uranyl adsorption in acidic media was followed by time-resolved laser-induced fluorescence spectroscopy and Raman spectrometry measurements. The existence of only one kind of adsorption site for the uranyl cation was then indicated in good agreement with the DFT calculations. The computation of the uranyl adsorption has been performed by means of a bidentate interaction with two surface oxygen atoms. The optimized structures displayed strong hydrogen bonds between the surface and the -yl oxygen of uranyl. The uranium-surface bond strength depends on the protonation state of the surface oxygen atoms. The calculated U-O(surface) bond lengths range between 2.1-2.2 a...Continue Reading

References

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Citations

Feb 1, 2013·Chemical Reviews·Horst GeckeisMoritz Schmidt
May 26, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Satoru Tsushima
Mar 10, 2012·Physical Chemistry Chemical Physics : PCCP·Alena KremlevaNotker Rösch
Jul 8, 2009·International Journal of Molecular Sciences·Jérôme RoquesEric Simoni
Oct 23, 2012·The Journal of Chemical Physics·Sébastien LectezEric Simoni
Sep 17, 2010·Magnetic Resonance in Chemistry : MRC·Anastasia VyalikhUlrich Scheler
Dec 3, 2016·The Journal of Chemical Physics·Eszter MakkosNikolas Kaltsoyannis
Oct 19, 2017·Scientific Reports·Michele ConroyEdgar C Buck
Jan 4, 2012·Chemistry : a European Journal·Qing-Jiang PanGeorg Schreckenbach

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Methods Mentioned

BETA
fluorescence spectroscopy
x-ray adsorption fine structure
x-ray diffraction
neutron diffraction
infrared spectroscopy

Software Mentioned

Vienna ab initio simulation package ( VASP )
VASP
WINSPEC

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