Chloride adsorption on Fe- and Al-(hydr)oxide: estimation of Gibbs free energies

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Abstract

© 2018, Springer Science+Business Media, LLC, part of Springer Nature. In this study, we used chemical quantum methods to analysis the adsorption of chloride on Al and Fe-(hydr)oxide clusters. Inner and outer sphere complexes were the generating complexes during the adsorption process on variably charged Al- and Fe-(hydr)oxide clusters. For the chloride adsorption on Al-(hydr)oxide, the outer sphere complexes—H-bonded—were favored for all clusters, while the adsorption modes as inner sphere complexes—BB or MM—were not favored. It was found, that the H-bonded complex on neutral clusters was the most thermodynamically favored with an adsorption energy of − 63.4 kJ/mol. For iron clusters, thermodynamic favorability was observed for both outer (− 70.5 kJ/mol) and inner monodentate (− 65.8 kJ/mol) sphere complexes. These theoretical results indicated that the thermodynamic favorability of chloride adsorption on Fe and Al-(hydr)oxide was directly related to positive surface charge.
Original languageAmerican English
Pages (from-to)243-248
Number of pages6
JournalAdsorption
DOIs
StatePublished - 1 Apr 2018

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Gibbs free energy
Oxides
Chlorides
chlorides
Adsorption
adsorption
oxides
Thermodynamics
thermodynamics
Surface charge
Iron
iron
Industry

Cite this

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title = "Chloride adsorption on Fe- and Al-(hydr)oxide: estimation of Gibbs free energies",
abstract = "{\circledC} 2018, Springer Science+Business Media, LLC, part of Springer Nature. In this study, we used chemical quantum methods to analysis the adsorption of chloride on Al and Fe-(hydr)oxide clusters. Inner and outer sphere complexes were the generating complexes during the adsorption process on variably charged Al- and Fe-(hydr)oxide clusters. For the chloride adsorption on Al-(hydr)oxide, the outer sphere complexes—H-bonded—were favored for all clusters, while the adsorption modes as inner sphere complexes—BB or MM—were not favored. It was found, that the H-bonded complex on neutral clusters was the most thermodynamically favored with an adsorption energy of − 63.4 kJ/mol. For iron clusters, thermodynamic favorability was observed for both outer (− 70.5 kJ/mol) and inner monodentate (− 65.8 kJ/mol) sphere complexes. These theoretical results indicated that the thermodynamic favorability of chloride adsorption on Fe and Al-(hydr)oxide was directly related to positive surface charge.",
author = "Acelas, {N. Y.} and E. Fl{\'o}rez",
year = "2018",
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doi = "10.1007/s10450-018-9939-0",
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Chloride adsorption on Fe- and Al-(hydr)oxide: estimation of Gibbs free energies. / Acelas, N. Y.; Flórez, E.

In: Adsorption, 01.04.2018, p. 243-248.

Research output: Contribution to journalArticleResearchpeer-review

TY - JOUR

T1 - Chloride adsorption on Fe- and Al-(hydr)oxide: estimation of Gibbs free energies

AU - Acelas, N. Y.

AU - Flórez, E.

PY - 2018/4/1

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N2 - © 2018, Springer Science+Business Media, LLC, part of Springer Nature. In this study, we used chemical quantum methods to analysis the adsorption of chloride on Al and Fe-(hydr)oxide clusters. Inner and outer sphere complexes were the generating complexes during the adsorption process on variably charged Al- and Fe-(hydr)oxide clusters. For the chloride adsorption on Al-(hydr)oxide, the outer sphere complexes—H-bonded—were favored for all clusters, while the adsorption modes as inner sphere complexes—BB or MM—were not favored. It was found, that the H-bonded complex on neutral clusters was the most thermodynamically favored with an adsorption energy of − 63.4 kJ/mol. For iron clusters, thermodynamic favorability was observed for both outer (− 70.5 kJ/mol) and inner monodentate (− 65.8 kJ/mol) sphere complexes. These theoretical results indicated that the thermodynamic favorability of chloride adsorption on Fe and Al-(hydr)oxide was directly related to positive surface charge.

AB - © 2018, Springer Science+Business Media, LLC, part of Springer Nature. In this study, we used chemical quantum methods to analysis the adsorption of chloride on Al and Fe-(hydr)oxide clusters. Inner and outer sphere complexes were the generating complexes during the adsorption process on variably charged Al- and Fe-(hydr)oxide clusters. For the chloride adsorption on Al-(hydr)oxide, the outer sphere complexes—H-bonded—were favored for all clusters, while the adsorption modes as inner sphere complexes—BB or MM—were not favored. It was found, that the H-bonded complex on neutral clusters was the most thermodynamically favored with an adsorption energy of − 63.4 kJ/mol. For iron clusters, thermodynamic favorability was observed for both outer (− 70.5 kJ/mol) and inner monodentate (− 65.8 kJ/mol) sphere complexes. These theoretical results indicated that the thermodynamic favorability of chloride adsorption on Fe and Al-(hydr)oxide was directly related to positive surface charge.

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JO - Adsorption

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SN - 0929-5607

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