Computational studies of lithium affinities for zeolitic fragments

Yi Chia Lee; Larry A. Curtiss; Mark A. Ratner; Duward F. Shriver

doi:10.1016/S0009-2614(00)00376-6

Computational studies of lithium affinities for zeolitic fragments

Yi Chia Lee, Larry A. Curtiss, Mark A. Ratner, Duward F. Shriver

Northwestern University

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

In this Letter, we report optimized structures and lithium affinities of a series of anionic zeolitic fragments [H₃Al(OCH₃)_x(OSiH₃) _1-x^- 2T, H₂Al(OCH₃)_x(OSiH₃) _2-x^- 3T, Al(OCH₃)_x(OSiH₃)_4-x^- 5T] that mimic the charge sites in polyelectrolytes. Ab initio molecular orbital methods at different levels of theory are used. The lithium affinities are much larger than the corresponding sodium affinities, indicating stronger interactions between lithium cations and these zeolitic fragments. The substitution of silicon by carbon increases the lithium affinity and the effect is generally larger than in the sodium systems.

Original language	English
Pages (from-to)	463-468
Number of pages	6
Journal	Chemical Physics Letters
Volume	321
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(00)00376-6
Publication status	Published - May 5 2000

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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@article{272478a6d50642cc9715bee3c5dd9f00,

title = "Computational studies of lithium affinities for zeolitic fragments",

abstract = "In this Letter, we report optimized structures and lithium affinities of a series of anionic zeolitic fragments [H3Al(OCH3)x(OSiH3) 1-x- 2T, H2Al(OCH3)x(OSiH3) 2-x- 3T, Al(OCH3)x(OSiH3)4-x- 5T] that mimic the charge sites in polyelectrolytes. Ab initio molecular orbital methods at different levels of theory are used. The lithium affinities are much larger than the corresponding sodium affinities, indicating stronger interactions between lithium cations and these zeolitic fragments. The substitution of silicon by carbon increases the lithium affinity and the effect is generally larger than in the sodium systems.",

author = "Lee, {Yi Chia} and Curtiss, {Larry A.} and Ratner, {Mark A.} and Shriver, {Duward F.}",

note = "Funding Information: This work was supported at Argonne National Laboratory, by the Division of Chemical Sciences, Office of Basic Energy Sciences, US Department of Energy, under Contract W-31-109-ENG-38. We acknowledge a grant of computer time at the National Energy Research Supercomputer Center. Support was also provided by the ARO, the MRSEC at Northewestern University, and by the DOE/LBL Advanced battery project. ",

year = "2000",

month = may,

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doi = "10.1016/S0009-2614(00)00376-6",

language = "English",

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pages = "463--468",

journal = "Chemical Physics Letters",

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T1 - Computational studies of lithium affinities for zeolitic fragments

AU - Lee, Yi Chia

AU - Curtiss, Larry A.

AU - Ratner, Mark A.

AU - Shriver, Duward F.

N1 - Funding Information: This work was supported at Argonne National Laboratory, by the Division of Chemical Sciences, Office of Basic Energy Sciences, US Department of Energy, under Contract W-31-109-ENG-38. We acknowledge a grant of computer time at the National Energy Research Supercomputer Center. Support was also provided by the ARO, the MRSEC at Northewestern University, and by the DOE/LBL Advanced battery project.

PY - 2000/5/5

Y1 - 2000/5/5

N2 - In this Letter, we report optimized structures and lithium affinities of a series of anionic zeolitic fragments [H3Al(OCH3)x(OSiH3) 1-x- 2T, H2Al(OCH3)x(OSiH3) 2-x- 3T, Al(OCH3)x(OSiH3)4-x- 5T] that mimic the charge sites in polyelectrolytes. Ab initio molecular orbital methods at different levels of theory are used. The lithium affinities are much larger than the corresponding sodium affinities, indicating stronger interactions between lithium cations and these zeolitic fragments. The substitution of silicon by carbon increases the lithium affinity and the effect is generally larger than in the sodium systems.

AB - In this Letter, we report optimized structures and lithium affinities of a series of anionic zeolitic fragments [H3Al(OCH3)x(OSiH3) 1-x- 2T, H2Al(OCH3)x(OSiH3) 2-x- 3T, Al(OCH3)x(OSiH3)4-x- 5T] that mimic the charge sites in polyelectrolytes. Ab initio molecular orbital methods at different levels of theory are used. The lithium affinities are much larger than the corresponding sodium affinities, indicating stronger interactions between lithium cations and these zeolitic fragments. The substitution of silicon by carbon increases the lithium affinity and the effect is generally larger than in the sodium systems.

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EP - 468

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 5-6

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