Adsorption of formaldehyde on titanium decorated graphene

Autor:	J S Arellano
Rok vydání:	2022
Předmět:	History Computer Science Applications Education
Zdroj:	Journal of Physics: Conference Series. 2307:012034
ISSN:	1742-6596 1742-6588
DOI:	10.1088/1742-6596/2307/1/012034
Popis:	This work presents results for the adsorption of the formaldehyde molecule on one Ti-graphene layer formed by 32 carbon atoms. Calculations are done under the DFT (density functional theory) scope as implemented in Quantum espresso computer code. After the equilibrium Ti position above a pristine graphene layer has been obtained, it is added the CH2O molecule to obtain the equilibrium configuration of the entire system. Previously also the equilibrium configuration of the formaldehyde molecule and the graphene layer was obtained. Ti atom makes bonds with both, carbon and oxygen atom of the formaldehyde molecule. Adsorption of CH2O molecule above graphene and Ti-graphene with one and two carbon vacancies is discussed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8f2892a47545a34b89aa8640aafd1398 https://doi.org/10.1088/1742-6596/2307/1/012034 Zobrazit plný text záznamu