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

ABSTRACTWe 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.

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A Density Functional Theory study of the chemical surface modification of β-SiC nanopores

Materials Science and Engineering B ◽

10.1016/j.mseb.2012.02.009 ◽

2012 ◽

Vol 177 (16) ◽

pp. 1482-1486 ◽

Cited By ~ 4

Author(s):

M. Calvino ◽

A. Trejo ◽

J.L. Cuevas ◽

E. Carvajal ◽

G.I. Duchén ◽

...

Keyword(s):

Density Functional Theory ◽

Surface Modification ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Chemical Surface ◽

Chemical Surface Modification

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Improved oxidation of hydrogen off-gas by hydrophobic surface modification: A multiscale density functional theory study

Particuology ◽

10.1016/j.partic.2018.04.002 ◽

2019 ◽

Vol 44 ◽

pp. 28-35 ◽

Cited By ~ 2

Author(s):

Cheng Lian ◽

Cheng Cai ◽

Xiangjian Shen ◽

Shuangliang Zhao ◽

Xinhai Yu ◽

...

Keyword(s):

Density Functional Theory ◽

Surface Modification ◽

Density Functional ◽

Hydrophobic Surface ◽

Density Functional Theory Study ◽

Functional Theory ◽

Oxidation Of Hydrogen

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Vibrational spectrum and structure of silicon trioxide SiO3: A matrix isolation infrared and density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.471100 ◽

1996 ◽

Vol 104 (8) ◽

pp. 2773-2781 ◽

Cited By ~ 20

Author(s):

Benoît Tremblay ◽

Pascale Roy ◽

Laurent Manceron ◽

M. Esmaïl Alikhani ◽

Denis Roy

Keyword(s):

Density Functional Theory ◽

Vibrational Spectrum ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum

Journal of Molecular Modeling ◽

10.1007/s00894-020-04447-9 ◽

2020 ◽

Vol 26 (7) ◽

Author(s):

Leonid Gorb ◽

Mykola Ilchenko ◽

Jerzy Leszczynski

Keyword(s):

Density Functional Theory ◽

Graphene Oxide ◽

Vibrational Spectrum ◽

Polyvinyl Alcohol ◽

Interaction Energy ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Effect of bimodal surface modification of graphyne on enhanced H2 storage: Density functional theory study

AIP Advances ◽

10.1063/1.5063895 ◽

2018 ◽

Vol 8 (11) ◽

pp. 115034 ◽

Cited By ~ 3

Author(s):

Yongju Kwon ◽

Jeongho Kim ◽

Taeyoon Kim ◽

Hyun Suk Shin ◽

Soonchul Kwon

Keyword(s):

Density Functional Theory ◽

Surface Modification ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Storage Density

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Vibrational Spectrum and Structure of the Fe2CO Molecule. An Infrared Matrix Isolation and Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp026573a ◽

2002 ◽

Vol 106 (44) ◽

pp. 10525-10531 ◽

Cited By ~ 22

Author(s):

Benoît Tremblay ◽

Gennady Gutsev ◽

Laurent Manceron ◽

Lester Andrews

Keyword(s):

Density Functional Theory ◽

Vibrational Spectrum ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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Vibrational spectrum and structure of the K2O2 complex in solid argon: A far infrared and density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.469804 ◽

1995 ◽

Vol 103 (4) ◽

pp. 1284-1291 ◽

Cited By ~ 8

Author(s):

Benoît Tremblay ◽

Pascale Roy ◽

Laurent Manceron ◽

Pluton Pullumbi ◽

Yves Bouteiller ◽

...

Keyword(s):

Density Functional Theory ◽

Vibrational Spectrum ◽

Density Functional ◽

Far Infrared ◽

Density Functional Theory Study ◽

Functional Theory ◽

Solid Argon

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Surface modification of carbon nanotubes using 3-aminopropyltriethoxysilane to improve mechanical properties of nanocomposite based polymer matrix: Experimental and Density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2017.05.148 ◽

2017 ◽

Vol 420 ◽

pp. 167-179 ◽

Cited By ~ 22

Author(s):

A. Hamed Mashhadzadeh ◽

Ab. Fereidoon ◽

M. Ghorbanzadeh Ahangari

Keyword(s):

Mechanical Properties ◽

Carbon Nanotubes ◽

Density Functional Theory ◽

Surface Modification ◽

Polymer Matrix ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Mechanism of the rhodium(iii)-catalyzed alkenylation reaction of N-phenoxyacetamide with styrene or N-tosylhydrazone: a computational study

Dalton Transactions ◽

10.1039/c6dt00093b ◽

2016 ◽

Vol 45 (19) ◽

pp. 8118-8126 ◽

Cited By ~ 10

Author(s):

Zhiping Qiu ◽

Jiaojiao Deng ◽

Zhongchao Zhang ◽

Caihong Wu ◽

Juan Li ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Computational Study ◽

Density Functional Theory Study ◽

Functional Theory

A systematic density functional theory study has been conducted to examine the mechanisms involved in the rhodium(iii)-catalyzed alkenylation ofN-phenoxyacetamide with two different substrates (i.e., styrene andN-tosylhydrazone).

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