DFT study of the CO2 and CH4 assisted adsorption on the surface of graphene
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F19%3A00517207" target="_blank" >RIV/61388955:_____/19:00517207 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0302723" target="_blank" >http://hdl.handle.net/11104/0302723</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.elspec.2018.11.006" target="_blank" >10.1016/j.elspec.2018.11.006</a>
Alternative languages
Result language
angličtina
Original language name
DFT study of the CO2 and CH4 assisted adsorption on the surface of graphene
Original language description
Density functional theory calculations are implemented to study the interaction of CO2 and CH4 molecules with an intrinsic graphene and a tetracyanoethylene (TCNE) modified graphene surface. The strength of the interactions is investigated by the adsorption energies (E-ads) of the molecules on the graphene surface and the changes of the electronic structures (especially by HOMO/LUMO energy gap (E-g)) of graphene. The analysis of E-ads shows that the interaction of both CO2 and CH4 with TCNE modified graphene is more favorable. It is assumed that a TCNE molecule can affect the interactions of the molecules with the graphene sheet by reducing the charge accumulation over the graphene surface. However, despite the increase in the strength of interactions, the changes in the electronic properties of both intrinsic and modified graphene is not high enough to consider them as a potential CO2 or CH4 gas detector. However, the considerable amount of E-ads in TCNE modified graphene might be a guide to the design of graphene-based adsorbents of CO2 and CH4 molecules.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Electron Spectroscopy and Related Phenomena
ISSN
0368-2048
e-ISSN
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Volume of the periodical
232
Issue of the periodical within the volume
APR 2019
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
6
Pages from-to
105-110
UT code for WoS article
000463979300016
EID of the result in the Scopus database
2-s2.0-85056729085