Evolution of a Pt (111) surface at high oxygen coverage in acid medium

被引：12

作者：

de la Hoz, Julibeth M. Martinez ^{[1
,2
]}

Leon-Quintero, Diego F. ^{[1
]}

Hirunsit, Pussana ^{[1
]}

Balbuena, Perla B. ^{[1
,2
]}

机构：

[1] Texas A&M Univ, Dept Chem Engn, College Stn, TX 77843 USA

[2] Texas A&M Univ, Mat Sci & Engn Program, College Stn, TX 77843 USA

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 498卷 / 4-6期

关键词：

INITIO MOLECULAR-DYNAMICS; MEMBRANE-ELECTRODE ASSEMBLIES; TOTAL-ENERGY CALCULATIONS; PEM FUEL-CELL; ATOMIC OXYGEN; PLATINUM DISSOLUTION; PT(111); ABSORPTION; ELECTROCATALYSTS; DISSOCIATION;

D O I：

10.1016/j.cplett.2010.08.083

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

Density functional theory is used to study Pt (1 1 1) surface oxidation via analysis of buckling, reconstruction, and variation of atomic charges on the top Pt layer at 0.50 and 0.5625 monolayers of adsorbed oxygen. Hydronium ions enhance oxidation and Pt buckling through proton transfer to the adsorbed O, whereas the chloride species plays an additional oxidant role enhancing Pt detachment. At the fuel cell operation temperature of 80 degrees C, ab initio molecular dynamics results after 4 ps suggest a small influence of the temperature on surface oxidation and moderate reconstruction effects. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：328 / 333

页数：6

共 44 条

[1]

Blesa MiguelA., 1994, Chemical Dissolution of Metal Oxides

[2]

PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[3]

PEM fuel cell electrocatalyst durability measurements [J].

Borup, Rod L. ;

Davey, John R. ;

Garzon, Fernando H. ;

Wood, David L. ;

Inbody, Michael A. .

JOURNAL OF POWER SOURCES, 2006, 163 (01) :76-81

[4]

Oxygen adsorption and surface segregation in (211) surfaces of Pt(shell)/M(core) and Pt3M (M = Co, Ir) alloys [J].

Callejas-Tovar, Rafael ;

Balbuena, Perla B. .

SURFACE SCIENCE, 2008, 602 (22) :3531-3539

[5]

STM study of high-coverage structures of atomic oxygen on Pt(111): p(2 x 1) and Pt oxide chain structures [J].

Devarajan, Sunil P. ;

Hinojosa, Jose A., Jr. ;

Weaver, Jason F. .

SURFACE SCIENCE, 2008, 602 (19) :3116-3124

[6]

Instability of Pt/C electrocatalysts in proton exchange membrane fuel cells - A mechanistic investigation [J].

Ferreira, PJ ;

la O', GJ ;

Shao-Horn, Y ;

Morgan, D ;

Makharia, R ;

Kocha, S ;

Gasteiger, HA .

JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2005, 152 (11) :A2256-A2271

[7]

Influence of water on elementary reaction steps in electrocatalysis [J].

Gohda, Yoshihiro ;

Schnur, Sebastian ;

Gross, Axel .

FARADAY DISCUSSIONS, 2008, 140 :233-244

[8]

PHOTOCHEMICAL-REACTIONS OF CIS-1,2-DICHLOROETHENE AND TRANS-1,2-DICHLOROETHENE ADSORBED ON PD(111) AND PT(111) [J].

GRASSIAN, VH ;

PIMENTEL, GC .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (07) :4484-4491

[9]

THE STRUCTURES OF CIS-DICHLOROETHENE AND TRANS-DICHLOROETHENE ADSORBED ON PT(111) [J].

GRASSIAN, VH ;

PIMENTEL, GC .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (07) :4478-4483

[10]

Atomic oxygen absorption into Pt-based alloy subsurfaces [J].

Gu, Zhihui ;

Balbuena, Perla B. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (13) :5057-5065

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