Nanosystem’s density functional theory study of the chlorine adsorption on the Fe(100) surface

This contribution investigates chlorine (Cl) interaction with the Fe(100) surface, with a focus on governing adsorption energies and geometrical features at the nanoscale using the density functional theory (DFT) approach. The Cl/Fe(100) system can be considered as a building block to create nanosys...

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Autores principales:	Saraireh Sherin A., Altarawneh Mohammednoor, Tarawneh Mouad A.
Formato:	article
Lenguaje:	EN
Publicado:	De Gruyter 2021
Materias:	iron surfaces chlorine dft calculations vdw-df functional nanosystem Technology T Chemical technology TP1-1185 Physical and theoretical chemistry QD450-801
Acceso en línea:	https://doaj.org/article/681eda1096694210bf99b8f166b80f3c
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spelling	oai:doaj.org-article:681eda1096694210bf99b8f166b80f3c2021-12-05T14:10:57ZNanosystem’s density functional theory study of the chlorine adsorption on the Fe(100) surface2191-909710.1515/ntrev-2021-0051https://doaj.org/article/681eda1096694210bf99b8f166b80f3c2021-07-01T00:00:00Zhttps://doi.org/10.1515/ntrev-2021-0051https://doaj.org/toc/2191-9097This contribution investigates chlorine (Cl) interaction with the Fe(100) surface, with a focus on governing adsorption energies and geometrical features at the nanoscale using the density functional theory (DFT) approach. The Cl/Fe(100) system can be considered as a building block to create nanosystems with specific and desired electronic, material, mechanical, or environmental properties. We report adsorption energies, surface relaxations. and buckling distances for Cl adsorbed as a function of Cl coverage. The computational DFT framework employs a vdW-DF functional with coverages varying from 0.25 to 1 ML. Adsorption at a bridge site with coverage of 0.5 ML appears to be the most preferred site, with an adsorption energy of −4.44 eV. For all coverages, Cl adsorption at the bridge and hollow sites incurs slightly higher adsorption energies than adsorption at the top (T) site. The potential energy surface (PES) for the dissociation of a Cl molecule over the Fe(100) surface was calculated. Dissociative adsorption of the Cl molecule on Fe(100) ensues via a modest activation barrier of only 0.58 eV in a noticeably exothermic reaction of 2.94 eV. In agreement with experimental observations, the work function decreases upon Cl addition in reference to the clean iron surface. The electronic interaction between Cl and the Fe(100) surface was examined by calculating the differential charge density distribution of the most stable structure (B-0.5 ML). The vdW-DF interactions increase the adsorption energies and reduce the equilibrium distances when compared with the corresponding results from plain DFT.Saraireh Sherin A.Altarawneh MohammednoorTarawneh Mouad A.De Gruyterarticleiron surfaceschlorinedft calculationsvdw-df functionalnanosystemTechnologyTChemical technologyTP1-1185Physical and theoretical chemistryQD450-801ENNanotechnology Reviews, Vol 10, Iss 1, Pp 719-727 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	iron surfaces chlorine dft calculations vdw-df functional nanosystem Technology T Chemical technology TP1-1185 Physical and theoretical chemistry QD450-801
spellingShingle	iron surfaces chlorine dft calculations vdw-df functional nanosystem Technology T Chemical technology TP1-1185 Physical and theoretical chemistry QD450-801 Saraireh Sherin A. Altarawneh Mohammednoor Tarawneh Mouad A. Nanosystem’s density functional theory study of the chlorine adsorption on the Fe(100) surface
description	This contribution investigates chlorine (Cl) interaction with the Fe(100) surface, with a focus on governing adsorption energies and geometrical features at the nanoscale using the density functional theory (DFT) approach. The Cl/Fe(100) system can be considered as a building block to create nanosystems with specific and desired electronic, material, mechanical, or environmental properties. We report adsorption energies, surface relaxations. and buckling distances for Cl adsorbed as a function of Cl coverage. The computational DFT framework employs a vdW-DF functional with coverages varying from 0.25 to 1 ML. Adsorption at a bridge site with coverage of 0.5 ML appears to be the most preferred site, with an adsorption energy of −4.44 eV. For all coverages, Cl adsorption at the bridge and hollow sites incurs slightly higher adsorption energies than adsorption at the top (T) site. The potential energy surface (PES) for the dissociation of a Cl molecule over the Fe(100) surface was calculated. Dissociative adsorption of the Cl molecule on Fe(100) ensues via a modest activation barrier of only 0.58 eV in a noticeably exothermic reaction of 2.94 eV. In agreement with experimental observations, the work function decreases upon Cl addition in reference to the clean iron surface. The electronic interaction between Cl and the Fe(100) surface was examined by calculating the differential charge density distribution of the most stable structure (B-0.5 ML). The vdW-DF interactions increase the adsorption energies and reduce the equilibrium distances when compared with the corresponding results from plain DFT.
format	article
author	Saraireh Sherin A. Altarawneh Mohammednoor Tarawneh Mouad A.
author_facet	Saraireh Sherin A. Altarawneh Mohammednoor Tarawneh Mouad A.
author_sort	Saraireh Sherin A.
title	Nanosystem’s density functional theory study of the chlorine adsorption on the Fe(100) surface
title_short	Nanosystem’s density functional theory study of the chlorine adsorption on the Fe(100) surface
title_full	Nanosystem’s density functional theory study of the chlorine adsorption on the Fe(100) surface
title_fullStr	Nanosystem’s density functional theory study of the chlorine adsorption on the Fe(100) surface
title_full_unstemmed	Nanosystem’s density functional theory study of the chlorine adsorption on the Fe(100) surface
title_sort	nanosystem’s density functional theory study of the chlorine adsorption on the fe(100) surface
publisher	De Gruyter
publishDate	2021
url	https://doaj.org/article/681eda1096694210bf99b8f166b80f3c
work_keys_str_mv	AT sarairehsherina nanosystemsdensityfunctionaltheorystudyofthechlorineadsorptiononthefe100surface AT altarawnehmohammednoor nanosystemsdensityfunctionaltheorystudyofthechlorineadsorptiononthefe100surface AT tarawnehmouada nanosystemsdensityfunctionaltheorystudyofthechlorineadsorptiononthefe100surface
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Nanosystem’s density functional theory study of the chlorine adsorption on the Fe(100) surface

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