Molecular dynamics study on absorption characteristics of anions (Br- and I-) in type-A zeolite in molten LiCl-KCl eutectic salt

Koichi Uozumi, Katsuyuki Kawamura, Kei Sugihara, Tadafumi Koyama, Takayuki Terai

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

When a type-A zeolite is immersed in molten LiCl-KCl eutectic salt, the alkali and halogen elements in the salt phase are absorbed in the vacancies of the zeolite in the form of ions. Recently, it was revealed that I- in molten LiCl-KCl-KI salt exhibited greater absorption in the zeolite than Cl-, although Br- in molten LiCl-KCl-KBr salt did not show such absorption behavior. In the present study, molecular dynamics calculations were performed to understand the difference in the absorption behavior of I- and Br- in a type-A zeolite by calculating the dependences of the formation enthalpy of the zeolite containing several alkali halides on the composition of the halogen elements. From these calculations, it appeared that the enthalpy is negative in a Cl-I mixture system, indicating that when a few I- ions are absorbed in a zeolite cage, more I- is absorbed than that expected from the I-/(I-+Cl-) ratio in the salt, i.e., I- is preferentially absorbed. In contrast, no such negative potential appeared in the Cl-Br mixture system. Therefore, it was qualitatively indicated that I- in molten LiCl-KCl salt is more preferentially absorbed in the type-A zeolite than Br- in the salt.

Original languageEnglish
Pages (from-to)5440-5446
Number of pages7
JournalJournal of Physical Chemistry C
Volume119
Issue number10
DOIs
Publication statusPublished - Mar 12 2015

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Zeolites
eutectics
Eutectics
Anions
Molecular dynamics
Molten materials
Negative ions
Salts
molecular dynamics
anions
salts
Halogen elements
halogens
Enthalpy
enthalpy
Ions
Alkali halides
Alkalies
alkali halides
Vacancies

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Molecular dynamics study on absorption characteristics of anions (Br- and I-) in type-A zeolite in molten LiCl-KCl eutectic salt. / Uozumi, Koichi; Kawamura, Katsuyuki; Sugihara, Kei; Koyama, Tadafumi; Terai, Takayuki.

In: Journal of Physical Chemistry C, Vol. 119, No. 10, 12.03.2015, p. 5440-5446.

Research output: Contribution to journalArticle

Uozumi, Koichi ; Kawamura, Katsuyuki ; Sugihara, Kei ; Koyama, Tadafumi ; Terai, Takayuki. / Molecular dynamics study on absorption characteristics of anions (Br- and I-) in type-A zeolite in molten LiCl-KCl eutectic salt. In: Journal of Physical Chemistry C. 2015 ; Vol. 119, No. 10. pp. 5440-5446.
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