Finding optimum compositions of catalysts using ab initio calculations and data mining

被引：12

作者：

Okamoto, Y ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 395卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.07.097

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：

We propose a simple scheme to find an optimum composition of catalysts. The scheme is based on a combination of ab initio calculations and data mining. The scheme was successfully applied to predict a PtRu composition that minimizes CO adsorption energy. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：279 / 284

页数：6

共 13 条

[1] Formate, an active intermediate for direct oxidation of methanol on Pt electrode [J].

Chen, YX ;

Miki, A ;

Ye, S ;

Sakai, H ;

Osawa, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (13) :3680-3681

[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] All electron scalar relativistic calculations on adsorption of CO on Pt(111) with full-geometry optimization: a correct estimation for CO site-preference [J].

Orita, H ;

Itoh, N ;

Inada, Y .

CHEMICAL PHYSICS LETTERS, 2004, 384 (4-6) :271-276

[9]

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

[10] Quantum-chemical calculations of CO and OH interacting with bimetallic surfaces [J].

Shubina, TE ;

Koper, MTM .

ELECTROCHIMICA ACTA, 2002, 47 (22-23) :3621-3628

← 1 2 →