Density Functional Theory Study on the Adsorption Mechanism of Sulphide Gas Molecules on α-Fe<sub>2</sub>O<sub>3</sub>(001) Surface

Density Functional Theory Study on the Adsorption Mechanism of Sulphide Gas Molecules on α-Fe<sub>2</sub>O<sub>3</sub>(001) Surface

Sulphide gas is an impurity that affects the quality of natural gas, which needs reasonable storage and transportation. In this work, we investigated the adsorption structure and electronic behavior of hydrogen sulfide (H<sub>2</sub>S), carbonyl sulfur (COS), and methyl mercaptan (CH<...

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Autores principales: Li Zhou, Huadong Zhu, Wen Zeng
Formato: article
Lenguaje:EN
Publicado: MDPI AG 2021
Materias:
adsorption
sulphide molecules
α-Fe<sub>2</sub>O<sub>3</sub>(001) surface
electron
Inorganic chemistry
QD146-197
Acceso en línea:https://doaj.org/article/c1007134b574409da09c295bdc0107e4
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spelling oai:doaj.org-article:c1007134b574409da09c295bdc0107e42021-11-25T17:58:57ZDensity Functional Theory Study on the Adsorption Mechanism of Sulphide Gas Molecules on α-Fe<sub>2</sub>O<sub>3</sub>(001) Surface10.3390/inorganics91100802304-6740https://doaj.org/article/c1007134b574409da09c295bdc0107e42021-11-01T00:00:00Zhttps://www.mdpi.com/2304-6740/9/11/80https://doaj.org/toc/2304-6740Sulphide gas is an impurity that affects the quality of natural gas, which needs reasonable storage and transportation. In this work, we investigated the adsorption structure and electronic behavior of hydrogen sulfide (H<sub>2</sub>S), carbonyl sulfur (COS), and methyl mercaptan (CH<sub>3</sub>SH) on sulphide gas molecules on pure and vacant α-Fe<sub>2</sub>O<sub>3</sub>(001) surfaces by density functional theory with geometrical relaxations. The results show that H<sub>2</sub>S and CH<sub>3</sub>SH are mainly adsorbed in the form of molecules on the pure Fe<sub>2</sub>O<sub>3</sub>(001) surface. On the vacant α-Fe<sub>2</sub>O<sub>3</sub>(001) surface, they can be adsorbed on Fe atoms in molecular form and by dissociation. The absolute value of the adsorption energy of H<sub>2</sub>S and CH<sub>3</sub>SH on the vacancy defect α-Fe<sub>2</sub>O<sub>3</sub> surface is larger, and the density of states show that the electron orbital hybridization is more significant, and the adsorption is stronger. The charge differential density and Mulliken charge population analysis show that the charge is rearranged and chemical bonds are formed. The affinity of H<sub>2</sub>S to the vacancy α-Fe<sub>2</sub>O<sub>3</sub>(001) surface is slightly higher than that of CH<sub>3</sub>SH, while COS molecules basically do not adsorb on the α-Fe<sub>2</sub>O<sub>3</sub>(001) surface, which may be related to the stable chemical properties of the molecules themselves.Li ZhouHuadong ZhuWen ZengMDPI AGarticleadsorptionsulphide moleculesα-Fe<sub>2</sub>O<sub>3</sub>(001) surfaceelectronInorganic chemistryQD146-197ENInorganics, Vol 9, Iss 80, p 80 (2021)
institution DOAJ
collection DOAJ
language EN
topic adsorption
sulphide molecules
α-Fe<sub>2</sub>O<sub>3</sub>(001) surface
electron
Inorganic chemistry
QD146-197
spellingShingle adsorption
sulphide molecules
α-Fe<sub>2</sub>O<sub>3</sub>(001) surface
electron
Inorganic chemistry
QD146-197
Li Zhou
Huadong Zhu
Wen Zeng
Density Functional Theory Study on the Adsorption Mechanism of Sulphide Gas Molecules on α-Fe<sub>2</sub>O<sub>3</sub>(001) Surface
description Sulphide gas is an impurity that affects the quality of natural gas, which needs reasonable storage and transportation. In this work, we investigated the adsorption structure and electronic behavior of hydrogen sulfide (H<sub>2</sub>S), carbonyl sulfur (COS), and methyl mercaptan (CH<sub>3</sub>SH) on sulphide gas molecules on pure and vacant α-Fe<sub>2</sub>O<sub>3</sub>(001) surfaces by density functional theory with geometrical relaxations. The results show that H<sub>2</sub>S and CH<sub>3</sub>SH are mainly adsorbed in the form of molecules on the pure Fe<sub>2</sub>O<sub>3</sub>(001) surface. On the vacant α-Fe<sub>2</sub>O<sub>3</sub>(001) surface, they can be adsorbed on Fe atoms in molecular form and by dissociation. The absolute value of the adsorption energy of H<sub>2</sub>S and CH<sub>3</sub>SH on the vacancy defect α-Fe<sub>2</sub>O<sub>3</sub> surface is larger, and the density of states show that the electron orbital hybridization is more significant, and the adsorption is stronger. The charge differential density and Mulliken charge population analysis show that the charge is rearranged and chemical bonds are formed. The affinity of H<sub>2</sub>S to the vacancy α-Fe<sub>2</sub>O<sub>3</sub>(001) surface is slightly higher than that of CH<sub>3</sub>SH, while COS molecules basically do not adsorb on the α-Fe<sub>2</sub>O<sub>3</sub>(001) surface, which may be related to the stable chemical properties of the molecules themselves.
format article
author Li Zhou
Huadong Zhu
Wen Zeng
author_facet Li Zhou
Huadong Zhu
Wen Zeng
author_sort Li Zhou
title Density Functional Theory Study on the Adsorption Mechanism of Sulphide Gas Molecules on α-Fe<sub>2</sub>O<sub>3</sub>(001) Surface
title_short Density Functional Theory Study on the Adsorption Mechanism of Sulphide Gas Molecules on α-Fe<sub>2</sub>O<sub>3</sub>(001) Surface
title_full Density Functional Theory Study on the Adsorption Mechanism of Sulphide Gas Molecules on α-Fe<sub>2</sub>O<sub>3</sub>(001) Surface
title_fullStr Density Functional Theory Study on the Adsorption Mechanism of Sulphide Gas Molecules on α-Fe<sub>2</sub>O<sub>3</sub>(001) Surface
title_full_unstemmed Density Functional Theory Study on the Adsorption Mechanism of Sulphide Gas Molecules on α-Fe<sub>2</sub>O<sub>3</sub>(001) Surface
title_sort density functional theory study on the adsorption mechanism of sulphide gas molecules on α-fe<sub>2</sub>o<sub>3</sub>(001) surface
publisher MDPI AG
publishDate 2021
url https://doaj.org/article/c1007134b574409da09c295bdc0107e4
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AT huadongzhu densityfunctionaltheorystudyontheadsorptionmechanismofsulphidegasmoleculesonafesub2subosub3sub001surface
AT wenzeng densityfunctionaltheorystudyontheadsorptionmechanismofsulphidegasmoleculesonafesub2subosub3sub001surface
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