Density-functional calculations of graphene interfaces with Pt(111) and Pt(111)/RuML surfaces

被引：18

作者：

Okamoto, Y ^{[1
]}

机构：

[1] NEC Corp Ltd, Fundamental & Environm Res Labs, Tsukuba, Ibaraki 3058501, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 407卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2005.03.123

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density-functional calculations were performed to examine the interface between graphene and a Pt(1 1 1) or Pt(1 1 1)/Ru-ML surface. Interfacial Ru atoms were found to make the interface more stable and carbon vacancies on graphene enhanced the interaction between graphene and multi-layer metal surfaces. The CO chemisorption energy on metal surfaces on graphene was calculated to clarify the effect of the catalyst carrier. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：354 / 357

页数：4

共 13 条

[1]

Hammer B, 2000, ADV CATAL, V45, P71

[2] CO chemisorption at metal surfaces and overlayers [J].

Hammer, B ;

Morikawa, Y ;

Norskov, JK .

PHYSICAL REVIEW LETTERS, 1996, 76 (12) :2141-2144

[3] Periodic density functional study of CO and OH adsorption on Pt-Ru alloy surfaces: Implications for CO tolerant fuel cell catalysts [J].

Koper, MTM ;

Shubina, TE ;

van Santen, RA .

JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (03) :686-692

[4]

Lipkowski J., 1998, ELECTROCATALYSIS

[5] NON-LINEAR IONIC PSEUDOPOTENTIALS IN SPIN-DENSITY-FUNCTIONAL CALCULATIONS [J].

LOUIE, SG ;

FROYEN, S ;

COHEN, ML .

PHYSICAL REVIEW B, 1982, 26 (04) :1738-1742

[6] Effect of strain on the reactivity of metal surfaces [J].

Mavrikakis, M ;

Hammer, B ;

Norskov, JK .

PHYSICAL REVIEW LETTERS, 1998, 81 (13) :2819-2822

[7] Theoretical study of hydrogenation process of formate on clean and Zn deposited Cu(111) surfaces [J].

Morikawa, Y ;

Iwata, K ;

Terakura, K .

APPLIED SURFACE SCIENCE, 2001, 169 :11-15

[8] Finding optimum compositions of catalysts using ab initio calculations and data mining [J].

Okamoto, Y .

CHEMICAL PHYSICS LETTERS, 2004, 395 (4-6) :279-284

[9]

OKAMOTO Y, IN PRESS CHEM PHYS L

[10]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

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