Theoretical Study of Oxygen Atom Adsorption on A Polycyclic Aromatic Hydrocarbon Using Density-Functional Theory

Potential energy curves (PECs) and energy profiles of atomic O attack on coronene as a model for graphene/graphitic surface and interstellar reaction surface have been computed at the unrestricted B3LYP/cc-pVDZ level of theory to elaborate on atomic O attack mechanism and chemisorption on coronene....

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Autores principales:	Mokhammad Fajar Pradipta, Harno Dwi Pranowo, Viny Alfiyah, Aulia Sukma Hutama
Formato:	article
Lenguaje:	EN
Publicado:	Department of Chemistry, Universitas Gadjah Mada 2021
Materias:	graphene oxide chemisorption density functional theory Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/3d14f38cc2844437afa56162f4bd34d5
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spelling	oai:doaj.org-article:3d14f38cc2844437afa56162f4bd34d52021-12-02T18:38:04ZTheoretical Study of Oxygen Atom Adsorption on A Polycyclic Aromatic Hydrocarbon Using Density-Functional Theory1411-94202460-157810.22146/ijc.53583https://doaj.org/article/3d14f38cc2844437afa56162f4bd34d52021-10-01T00:00:00Zhttps://jurnal.ugm.ac.id/ijc/article/view/53583https://doaj.org/toc/1411-9420https://doaj.org/toc/2460-1578Potential energy curves (PECs) and energy profiles of atomic O attack on coronene as a model for graphene/graphitic surface and interstellar reaction surface have been computed at the unrestricted B3LYP/cc-pVDZ level of theory to elaborate on atomic O attack mechanism and chemisorption on coronene. The PECs were generated by scanning the O atom distance to the closest carbon atom on "top" and "bridge" positions in the coronene, while fully relaxed geometries in the triplet state were investigated to gain the energy profile. We found that the most favorable geometry as the final product was the chemically bound O on the "bridge" site in the singlet state with an interaction energy of –29.2 kcal/mol. We recommended a plausible mechanism of atomic O attack and chemisorption reaction on coronene or generally graphitic surface starting from the non-interacting O atom and coronene systems into the chemically bound O atom on coronene.Mokhammad Fajar PradiptaHarno Dwi PranowoViny AlfiyahAulia Sukma HutamaDepartment of Chemistry, Universitas Gadjah Madaarticlegraphene oxidechemisorptiondensity functional theoryChemistryQD1-999ENIndonesian Journal of Chemistry, Vol 21, Iss 5, Pp 1072-1085 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	graphene oxide chemisorption density functional theory Chemistry QD1-999
spellingShingle	graphene oxide chemisorption density functional theory Chemistry QD1-999 Mokhammad Fajar Pradipta Harno Dwi Pranowo Viny Alfiyah Aulia Sukma Hutama Theoretical Study of Oxygen Atom Adsorption on A Polycyclic Aromatic Hydrocarbon Using Density-Functional Theory
description	Potential energy curves (PECs) and energy profiles of atomic O attack on coronene as a model for graphene/graphitic surface and interstellar reaction surface have been computed at the unrestricted B3LYP/cc-pVDZ level of theory to elaborate on atomic O attack mechanism and chemisorption on coronene. The PECs were generated by scanning the O atom distance to the closest carbon atom on "top" and "bridge" positions in the coronene, while fully relaxed geometries in the triplet state were investigated to gain the energy profile. We found that the most favorable geometry as the final product was the chemically bound O on the "bridge" site in the singlet state with an interaction energy of –29.2 kcal/mol. We recommended a plausible mechanism of atomic O attack and chemisorption reaction on coronene or generally graphitic surface starting from the non-interacting O atom and coronene systems into the chemically bound O atom on coronene.
format	article
author	Mokhammad Fajar Pradipta Harno Dwi Pranowo Viny Alfiyah Aulia Sukma Hutama
author_facet	Mokhammad Fajar Pradipta Harno Dwi Pranowo Viny Alfiyah Aulia Sukma Hutama
author_sort	Mokhammad Fajar Pradipta
title	Theoretical Study of Oxygen Atom Adsorption on A Polycyclic Aromatic Hydrocarbon Using Density-Functional Theory
title_short	Theoretical Study of Oxygen Atom Adsorption on A Polycyclic Aromatic Hydrocarbon Using Density-Functional Theory
title_full	Theoretical Study of Oxygen Atom Adsorption on A Polycyclic Aromatic Hydrocarbon Using Density-Functional Theory
title_fullStr	Theoretical Study of Oxygen Atom Adsorption on A Polycyclic Aromatic Hydrocarbon Using Density-Functional Theory
title_full_unstemmed	Theoretical Study of Oxygen Atom Adsorption on A Polycyclic Aromatic Hydrocarbon Using Density-Functional Theory
title_sort	theoretical study of oxygen atom adsorption on a polycyclic aromatic hydrocarbon using density-functional theory
publisher	Department of Chemistry, Universitas Gadjah Mada
publishDate	2021
url	https://doaj.org/article/3d14f38cc2844437afa56162f4bd34d5
work_keys_str_mv	AT mokhammadfajarpradipta theoreticalstudyofoxygenatomadsorptiononapolycyclicaromatichydrocarbonusingdensityfunctionaltheory AT harnodwipranowo theoreticalstudyofoxygenatomadsorptiononapolycyclicaromatichydrocarbonusingdensityfunctionaltheory AT vinyalfiyah theoreticalstudyofoxygenatomadsorptiononapolycyclicaromatichydrocarbonusingdensityfunctionaltheory AT auliasukmahutama theoreticalstudyofoxygenatomadsorptiononapolycyclicaromatichydrocarbonusingdensityfunctionaltheory
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Theoretical Study of Oxygen Atom Adsorption on A Polycyclic Aromatic Hydrocarbon Using Density-Functional Theory

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