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

AIP Advances ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 115034 ◽  
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

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

2014 ◽  
Vol 1683 ◽  
Author(s):  
Yang Wei Koh ◽  
Kenneth Westerman ◽  
Sergei Manzhos
Keyword(s):  
Density Functional Theory ◽  
Surface Modification ◽  
Laser Radiation ◽  
Vibrational Spectrum ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Graphene Derivatives ◽  
Isotopic Separation

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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