Catalysis from first principles

被引：0
作者：
Norskov, JK [1 ]
机构：
[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark
来源：
REACTION KINETICS AND THE DEVELOPMENT OF CATALYTIC PROCESSES | 1999年 / 122卷
关键词：
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Recent progress in the theoretical description of elementary reactions on transition metal surfaces is discussed. Calculations based on density functional theory and a non-local description of exchange and correlation effects can now be used to predict changes in reactivity from one system to the next. On the basis of the calculations, models can be developed elucidating the "electronic factor" in catalysis.
引用
收藏
页码：3 / 10
页数：8
相关论文
共 50 条
[31]   Water from first principles [J].
Stone, Anthony J. .
SCIENCE, 2007, 315 (5816) :1228-1229
[32]   Photovoltaics from First Principles [J].
Quandt, Alexander ;
Warmbier, Robert .
2016 18TH INTERNATIONAL CONFERENCE ON TRANSPARENT OPTICAL NETWORKS (ICTON), 2016,
[33]   Hydrotreating from first principles [J].
Hinnemann, Berit .
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 240
[34]   Alloys, from first principles [J].
Jacoby, M .
CHEMICAL & ENGINEERING NEWS, 2002, 80 (25) :14-14
[35]   Farming from first principles [J].
Marsh, David .
BIODIVERSITY: INTEGRATING CONSERVATION AND PRODUCTION, 2008, :55-62
[36]   Electrocatalysis from first principles [J].
Neurock, Matthew .
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233
[37]   Insights into homogeneous catalysis from first-principles theory: density functional studies of inorganic cobalt complexes [J].
Doren, DJ ;
Konecny, R ;
Theopold, KH .
CATALYSIS TODAY, 1999, 50 (3-4) :669-675
[38]   Insights into homogeneous catalysis from first principles theory: Density functional studies of inorganic cobalt complexes. [J].
Doren, DJ ;
Konecny, R .
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 :101-PETR
[39]   Principles of silicon surface chemistry from first principles [J].
Doren, DJ .
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1996, 211 :21-PHYS
[40]   CATALYSIS - STARTING FROM 1ST PRINCIPLES [J].
SAUER, J .
NATURE, 1993, 363 (6429) :493-494
12345