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

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

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.

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

1995 ◽  
Vol 103 (4) ◽  
pp. 1284-1291 ◽  
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

Potential molecular and graphene oxide chelators to dissolve amyloid-β plaques in Alzheimer's disease: A density functional theory study

2021 ◽  
Author(s):  
Christina Liu ◽  
Xuan Luo
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Density Functional Theory ◽  
Graphene Oxide ◽  
Density Functional ◽  
Amyloid Β ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Aβ Aggregation ◽  
Copper Zinc

The onset of Alzheimer's disease (AD) is caused by amyloid-β (Aβ) aggregation. Elevated levels of metals, specifically copper, zinc, iron, and aluminum, accumulate in senile Aβ plaque deposits, disrupting normal...

Bimetallic platinum–rhodium nanocomposites for dimethylamine borane dehydrogenation: an experimental and density functional theory study

2020 ◽  
Vol 10 (14) ◽  
pp. 4624-4634
Author(s):  
Oznur Alptekin ◽  
Betul Sen ◽  
Hilal Acidereli ◽  
Umran Ercetin ◽  
Mehmet Ferdi Fellah ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Graphene Oxide ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Dimethylamine Borane

In this study, bimetallic platinum–rhodium nanocomposites supported on graphene oxide (PtRh@GO) were synthesized and used as a catalyst in the dimethylamine borane (DMAB) dehydrogenation.

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