Dissertation/Thesis Abstract

DFT study of the improved performance of oxygen reduction reaction on gold-copper alloy in a PEM fuel cell
by Kalavacherla, Raja S., M.S., California State University, Long Beach, 2017, 45; 10252073
Abstract (Summary)

In this study, the performance of a Gold-Copper alloy has been examined in order to explore the possibility of its use as a cathode catalyst in a Proton Exchange Membrane (PEM) Fuel Cell. The performance of Oxygen Reduction Reaction (ORR), which occurs at the cathode, is evaluated using the Density Function Theory (DFT) computational code, SeqQuest. A surface segregation study is performed to identify a low energy surface of the catalyst. A binding site analysis of various intermediate molecules that occur during the ORR process is performed. The intermediate reactions of the ORR are simulated on the surface. Using the binding energies and energy barriers, the pathway that the Gold-Copper alloy prefers to follow is determined. The alloy is found to be a promising catalyst as it prefers to take the four electron pathway. An estimation of the Current Density has been made, and the effect the operating temperature has on it is observed.

Indexing (document details)
Advisor: Yu, Ted H.
Commitee: Faraji, Sepideh, Jang, Larry
School: California State University, Long Beach
Department: Chemical Engineering
School Location: United States -- California
Source: MAI 56/03M(E), Masters Abstracts International
Subjects: Chemical engineering, Materials science
Keywords: Au-Cu alloy, Binding energy, Density functional theory, Oxygen reduction reaction, Proton exchange membrane fuel cell
Publication Number: 10252073
ISBN: 978-1-369-48407-6
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