Strain-induced formation of subsurface species in transition metals

被引：58

作者：

Greeley, J ^{[1
]}

Krekelberg, WR ^{[1
]}

Mavrikakis, M ^{[1
]}

机构：

[1] Univ Wisconsin, Dept Biol & Chem Engn, Madison, WI 53706 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2004年 / 43卷 / 33期

关键词：

density functional calculations; hydrogen; phase diagrams; strain effects; surface chemistry;

D O I：

10.1002/anie.200454062

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Expansive surface strain facilitates the formation of subsurface heteroatoms in transition metals. Density functional calculations show that subsurface hydrogen atoms form more rapidly, as depicted schematically in the picture, and are thermodynamically stable at much lower pressures and higher temperatures in stretched (as opposed to unstretched) nickel surfaces.

引用

页码：4296 / 4300

页数：5

共 38 条

[21] Characterisation of active phases of a copper catalyst for methanol oxidation under reaction conditions:: an in situ X-ray absorption spectroscopy study in the soft energy range [J].

Knop-Gericke, A ;

Hävecker, M ;

Schedel-Niedrig, T ;

Schlögl, R .

TOPICS IN CATALYSIS, 2001, 15 (01) :27-34

[22] Heterogeneous catalysis through subsurface sites [J].

Ledentu, V ;

Dong, W ;

Sautet, P .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (08) :1796-1801

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

Mavrikakis, M ;

Hammer, B ;

Norskov, JK .

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

[24] Physical origin of the high reactivity of subsurface hydrogen in catalytic hydrogenation [J].

Michaelides, A ;

Hu, P ;

Alavi, A .

JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (04) :1343-1345

[25] GaAs equilibrium crystal shape from first principles [J].

Moll, N ;

Kley, A ;

Pehlke, E ;

Scheffler, M .

PHYSICAL REVIEW B, 1996, 54 (12) :8844-8855

[26] Density functional study of palladium clusters [J].

Nava, P ;

Sierka, M ;

Ahlrichs, R .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2003, 5 (16) :3372-3381

[27] ATOMS, MOLECULES, SOLIDS, AND SURFACES - APPLICATIONS OF THE GENERALIZED GRADIENT APPROXIMATION FOR EXCHANGE AND CORRELATION [J].

PERDEW, JP ;

CHEVARY, JA ;

VOSKO, SH ;

JACKSON, KA ;

PEDERSON, MR ;

SINGH, DJ ;

FIOLHAIS, C .

PHYSICAL REVIEW B, 1992, 46 (11) :6671-6687

[28] THE NATURE OF THE METAL METAL BOND IN BIMETALLIC SURFACES [J].

RODRIGUEZ, JA ;

GOODMAN, DW .

SCIENCE, 1992, 257 (5072) :897-903

[29] Subsurface impurities in Pd(111) studied by scanning tunneling microscopy [J].

Rose, MK ;

Borg, A ;

Mitsui, T ;

Ogletree, DF ;

Salmeron, M .

JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (23) :10927-10934

[30] Surface electronic structure and reactivity of transition and noble metals [J].

Ruban, A ;

Hammer, B ;

Stoltze, P ;

Skriver, HL ;

Norskov, JK .

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 1997, 115 (03) :421-429

← 1 2 3 4 →