國立虎尾科技大學 |

DFT study of the improved performance of oxygen reduction reaction on gold-copper alloy in a PEM fuel cell.

Record Type:	Language materials, manuscript : Monograph/item
Title/Author:	DFT study of the improved performance of oxygen reduction reaction on gold-copper alloy in a PEM fuel cell./
Author:	Kalavacherla, Raja S.
Description:	1 online resource (45 pages)
Notes:	Source: Masters Abstracts International, Volume: 56-03.
Subject:	Chemical engineering. -
Online resource:	click for full text (PQDT)
ISBN:	9781369484076

DFT study of the improved performance of oxygen reduction reaction on gold-copper alloy in a PEM fuel cell.
Kalavacherla, Raja S.

DFT study of the improved performance of oxygen reduction reaction on gold-copper alloy in a PEM fuel cell. - 1 online resource (45 pages)

Source: Masters Abstracts International, Volume: 56-03.

Thesis (M.S.)--California State University, Long Beach, 2017.

Includes bibliographical references

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.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2018

Mode of access: World Wide Web

ISBN: 9781369484076Subjects--Topical Terms:

555952
Chemical engineering.
Index Terms--Genre/Form:

554714
Electronic books.

DFT study of the improved performance of oxygen reduction reaction on gold-copper alloy in a PEM fuel cell.
LDR:02126ntm a2200325K 4500 001 914049
005 20180703084419.5
006 m o u
007 cr mn||||a|a||
008 190606s2017 xx obm 000 0 eng d
020 $a 9781369484076
035 $a (MiAaPQ)AAI10252073
035 $a (MiAaPQ)csulb:11627
035 $a AAI10252073
040 $a MiAaPQ $b eng $c MiAaPQ
100 1 $a Kalavacherla, Raja S. $3 1187129
245 1 0 $a DFT study of the improved performance of oxygen reduction reaction on gold-copper alloy in a PEM fuel cell.
264 0 $c 2017
300 $a 1 online resource (45 pages)
336 $a text $b txt $2 rdacontent
337 $a computer $b c $2 rdamedia
338 $a online resource $b cr $2 rdacarrier
500 $a Source: Masters Abstracts International, Volume: 56-03.
500 $a Adviser: Ted H. Yu.
502 $a Thesis (M.S.)--California State University, Long Beach, 2017.
504 $a Includes bibliographical references
520 $a 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.
533 $a Electronic reproduction. $b Ann Arbor, Mich. : $c ProQuest, $d 2018
538 $a Mode of access: World Wide Web
650 4 $a Chemical engineering. $3 555952
650 4 $a Materials science. $3 557839
655 7 $a Electronic books. $2 local $3 554714
690 $a 0542
690 $a 0794
710 2 $a ProQuest Information and Learning Co. $3 1178819
710 2 $a California State University, Long Beach. $b Chemical Engineering. $3 1187130
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10252073 $z click for full text (PQDT)