DFT study of the CO2 and CH4 assisted adsorption on the surface of graphene

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

DFT study of the CO2 and CH4 assisted adsorption on the surface of graphene

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

DFT study of the CO2 and CH4 assisted adsorption on the surface of graphene

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Electron Spectroscopy and Related Phenomena

ISSN

0368-2048

e-ISSN

—

Svazek periodika

232

Číslo periodika v rámci svazku

APR 2019

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

105-110

Kód UT WoS článku

000463979300016

EID výsledku v databázi Scopus

2-s2.0-85056729085