An Investigation into the Use of Density Functional Theory (DFT) Calculations for Predicting Vibrational Transitions for Perfluroinated Sulfonic Acid (PFSA) Ionomer Membranes

An Investigation into the Use of Density Functional Theory (DFT) Calculations for Predicting Vibrational Transitions for Perfluroinated Sulfonic Acid (PFSA) Ionomer Membranes

Perfluorinated sulfonic acid (PFSA) ionomer membranes demonstrate great potential for use in proton exchange membrane fuel cells (PEMFCs) due to their favorable electronic properties and excellent efficiency. However, the assignment of key vibrational transitions such as the symmetric sulfonate and...

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Bibliographic Details
Main Author: Schultz, Spencer Albert
Other Authors: Chemistry
Format: Others
Published: Virginia Tech 2019
Subjects:
DFT
PFSA
PTFE
Ionomers
Aquivion
3M PFSA
Nafion
PEMFC
B3LYP
HF
M06
WB97XD
6-31+G*
6-311+G*
cc-pVDZ
AUG-cc-pVDZ
FTIR
Transmission
ATR
Online Access:http://hdl.handle.net/10919/87470

Internet

http://hdl.handle.net/10919/87470

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