TY - JOUR
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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U2 - 10.1016/S0009-2614(00)00376-6
DO - 10.1016/S0009-2614(00)00376-6
M3 - Article
AN - SCOPUS:0043189201
VL - 321
SP - 463
EP - 468
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 5-6
ER -