Theoretical Structures of Triflic Acid-Water Clusters and the Molecular Mechanism of Proton Dissociation [electronic resource].

Published:: Washington, D.C. : United States. Dept. of Energy, 1998.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description:: vp : digital, PDF file
Additional Creators:: Los Alamos National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information

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Summary:

Structural and energetic information required for recently proposed quasi-chemical theories of solution chemistry have been obtained for clusters of water with triflic acid, CF₃SO₃H(H₂O){sub n} for n=1-6. Quantum mechanical calculations on the clusters indicate that the acid proton does not dissociate with n=1 or 2 hydrating water molecules, but does dissociate for n>=3 water molecule partners. The computed minimum energy structures indicate that both ''Eigen'' (H₉O₄⁺) (n=3,4,6) and ''Zundel'' (H₅O₂⁺) (n=5) structures are likely to play a role in the molecular mechanism of acid dissociation in Nafion{reg_sign}.

Report Numbers:

E 1.99:la-ur-98-4150
la-ur-98-4150

Subject(s):

Materials Science

Other Subject(s):

Note:

Published through SciTech Connect.
11/01/1998.
"la-ur-98-4150"
194th Electrochemical Society Meeting, Boston, MA (US), 11/01/1998--11/06/1998.
Pratt, L.R.; Zawodzinski, T.A.; Paddison, S.J.

Funding Information:

W-7405-ENG-36

View MARC record | catkey: 14449952