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

Department of Materials Science and Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

6 Citations (Scopus)

Abstract

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.

Original language	English
Title of host publication	Polymer Electrolyte Fuel Cells 12, PEFC 2012
Publisher	Electrochemical Society Inc.
Pages	1643-1649
Number of pages	7
Edition	2
ISBN (Print)	9781607683506
DOIs	https://doi.org/10.1149/05002.1643ecst
Publication status	Published - 2013
Event	12th Polymer Electrolyte Fuel Cell Symposium, PEFC 2012 - 222nd ECS Meeting - Honolulu, HI, United States Duration: 2012 Oct 7 → 2012 Oct 12

Publication series

Name	ECS Transactions
Number	2
Volume	50
ISSN (Print)	1938-5862
ISSN (Electronic)	1938-6737

Other

Other	12th Polymer Electrolyte Fuel Cell Symposium, PEFC 2012 - 222nd ECS Meeting
Country/Territory	United States
City	Honolulu, HI
Period	12-10-07 → 12-10-12

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

All Science Journal Classification (ASJC) codes

General Engineering

Access to Document

10.1149/05002.1643ecst

Cite this

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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. in Polymer Electrolyte Fuel Cells 12, PEFC 2012. 2 edn, ECS Transactions, no. 2, vol. 50, Electrochemical Society Inc., pp. 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

Abstract

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