PEMFC nanoparticle catalyst dealloying from kinetic Monte Carlo simulations

B. Puchala; S. K. Lin; L. Wang; D. Morgan

doi:10.1149/05002.1643ecst

PEMFC nanoparticle catalyst dealloying from kinetic Monte Carlo simulations

B. Puchala
, S. K. Lin
, L. Wang
, D. Morgan

材料科學及工程學系

研究成果: Conference contribution

6 引文斯高帕斯（Scopus）

摘要

We present a kinetic Monte Carlo (KMC) simulation method to study the dealloying behavior of Pt_1-xCo_x nanoparticles. The method uses the modified embeded atom method (MEAM) to model the thermodynamics of the Pt_1-xCo_x alloy, along with kinetic parameters fit to ab initio calculations and experimental data. We have validated the method by using ramped potential simulations. Ramped potential simulations show that dissolution occurs at the potential value expected from measured dissolution potentials.

原文	English
主出版物標題	Polymer Electrolyte Fuel Cells 12, PEFC 2012
發行者	Electrochemical Society Inc.
頁面	1643-1649
頁數	7
版本	2
ISBN（列印）	9781607683506
DOIs	https://doi.org/10.1149/05002.1643ecst
出版狀態	Published - 2013
事件	12th Polymer Electrolyte Fuel Cell Symposium, PEFC 2012 - 222nd ECS Meeting - Honolulu, HI, United States 持續時間: 2012 10月 7 → 2012 10月 12

出版系列

名字	ECS Transactions
號碼	2
卷	50
ISSN（列印）	1938-5862
ISSN（電子）	1938-6737

Other

Other	12th Polymer Electrolyte Fuel Cell Symposium, PEFC 2012 - 222nd ECS Meeting
國家/地區	United States
城市	Honolulu, HI
期間	12-10-07 → 12-10-12

UN SDG

此研究成果有助於以下永續發展目標

SDG 7 經濟實惠的清潔能源

All Science Journal Classification (ASJC) codes

一般工程

存取文件

10.1149/05002.1643ecst

其它文件與鏈接

引用此

@inproceedings{b3f8ef26a40142969b8af5f9d63ce6b0,

title = "PEMFC nanoparticle catalyst dealloying from kinetic Monte Carlo simulations",

abstract = "We present a kinetic Monte Carlo (KMC) simulation method to study the dealloying behavior of Pt1-xCox nanoparticles. The method uses the modified embeded atom method (MEAM) to model the thermodynamics of the Pt1-xCox alloy, along with kinetic parameters fit to ab initio calculations and experimental data. We have validated the method by using ramped potential simulations. Ramped potential simulations show that dissolution occurs at the potential value expected from measured dissolution potentials.",

author = "B. Puchala and Lin, \{S. K.\} and L. Wang and D. Morgan",

year = "2013",

doi = "10.1149/05002.1643ecst",

language = "English",

isbn = "9781607683506",

series = "ECS Transactions",

publisher = "Electrochemical Society Inc.",

number = "2",

pages = "1643--1649",

booktitle = "Polymer Electrolyte Fuel Cells 12, PEFC 2012",

edition = "2",

note = "12th Polymer Electrolyte Fuel Cell Symposium, PEFC 2012 - 222nd ECS Meeting ; Conference date: 07-10-2012 Through 12-10-2012",

}

Puchala, B, Lin, SK, Wang, L & Morgan, D 2013, PEMFC nanoparticle catalyst dealloying from kinetic Monte Carlo simulations. 於 Polymer Electrolyte Fuel Cells 12, PEFC 2012. 2 edn, ECS Transactions, 編號 2, 卷 50, Electrochemical Society Inc., 頁 1643-1649, 12th Polymer Electrolyte Fuel Cell Symposium, PEFC 2012 - 222nd ECS Meeting, Honolulu, HI, United States, 12-10-07. https://doi.org/10.1149/05002.1643ecst

TY - GEN

T1 - PEMFC nanoparticle catalyst dealloying from kinetic Monte Carlo simulations

AU - Puchala, B.

AU - Lin, S. K.

AU - Wang, L.

AU - Morgan, D.

PY - 2013

Y1 - 2013

N2 - We present a kinetic Monte Carlo (KMC) simulation method to study the dealloying behavior of Pt1-xCox nanoparticles. The method uses the modified embeded atom method (MEAM) to model the thermodynamics of the Pt1-xCox alloy, along with kinetic parameters fit to ab initio calculations and experimental data. We have validated the method by using ramped potential simulations. Ramped potential simulations show that dissolution occurs at the potential value expected from measured dissolution potentials.

AB - We present a kinetic Monte Carlo (KMC) simulation method to study the dealloying behavior of Pt1-xCox nanoparticles. The method uses the modified embeded atom method (MEAM) to model the thermodynamics of the Pt1-xCox alloy, along with kinetic parameters fit to ab initio calculations and experimental data. We have validated the method by using ramped potential simulations. Ramped potential simulations show that dissolution occurs at the potential value expected from measured dissolution potentials.

UR - https://www.scopus.com/pages/publications/84885744695

UR - https://www.scopus.com/pages/publications/84885744695#tab=citedBy

U2 - 10.1149/05002.1643ecst

DO - 10.1149/05002.1643ecst

M3 - Conference contribution

AN - SCOPUS:84885744695

SN - 9781607683506

T3 - ECS Transactions

SP - 1643

EP - 1649

BT - Polymer Electrolyte Fuel Cells 12, PEFC 2012

PB - Electrochemical Society Inc.

T2 - 12th Polymer Electrolyte Fuel Cell Symposium, PEFC 2012 - 222nd ECS Meeting

Y2 - 7 October 2012 through 12 October 2012

ER -

PEMFC nanoparticle catalyst dealloying from kinetic Monte Carlo simulations

摘要

出版系列

Other

UN SDG

All Science Journal Classification (ASJC) codes

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