Density functional theory in surface chemistry and catalysis

被引：1927

作者：

Norskov, Jens K. ^{[1
,2
,3
]}

Abild-Pedersen, Frank ^{[1
,3
]}

Studt, Felix ^{[1
,3
]}

Bligaard, Thomas ^{[3
]}

机构：

[1] SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis, Menlo Pk, CA 94025 USA

[2] Stanford Univ, Dept Chem Engn, Stanford, CA 94305 USA

[3] Tech Univ Denmark, Ctr Atom Scale Mat Design, Dept Phys, DK-2800 Lyngby, Denmark

来源：

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | 2011年 / 108卷 / 03期

关键词：

MONTE-CARLO-SIMULATION; HETEROGENEOUS CATALYSIS; SELECTIVE HYDROGENATION; 1ST-PRINCIPLES ANALYSIS; ETHYLENE EPOXIDATION; TRANSITION-METALS; OXYGEN-ADSORPTION; NICKEL-CATALYSTS; ALLOY CATALYSTS; 1ST PRINCIPLES;

D O I：

10.1073/pnas.1006652108

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future challenges.

引用

页码：937 / 943

页数：7

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