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Adsorption of UF6on Graphene Derivatives: a Computational Study of Conditions for 2D Enrichment

Published online by Cambridge University Press:  19 May 2014

Yang Wei Koh ,
Kenneth Westerman  and
Sergei Manzhos
Yang Wei Koh
Affiliation:
Bioinformatics Institute, 30 Biopolis Street, #07-10 Matrix, Singapore 138671, Singapore
Kenneth Westerman
Affiliation:
Department of Chemical and Biological Engineering, Tufts University, 4 Colby Street, Medford, MA, 02155, USA
Sergei Manzhos*
Affiliation:
Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576, Singapore
*
*Email: mpemanzh@nus.edu.sg
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Abstract

We present a computational density functional theory study of UF6 adsorption on ideal as well as hydrogenated and fluorinated graphene. We show that (i) the isotopic splitting in the vibrational spectrum of UF6 observed in vacuum is largely preserved in the adsorbed molecules. The existence of several adsorption configurations with competing Eads leads to overlaps in the vibrational spectra of isotopomers, but isotopomer-unique modes exist on all three surfaces. (ii) The adsorption energy of UF6 is of the order of 1.2 eV on ideal graphene, 1 eV on graphane, and 0.1 eV on fluorographene, i.e. the adsorption strength is moderate and can be controlled by surface modification. (i) and (ii) mean that it may be possible to cause desorption of a selected isotopomer by laser radiation, leading to isotopic separation between the surface and the gas.

Keywords

adsorptionnuclear materialsinfrared (IR) spectroscopy
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1683: Symposium S – Compound Semiconductor Materials and Devices , 2014 , mrss14-1683-s01-04
Copyright
Copyright © Materials Research Society 2014 

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