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
  • [1] Catalysis from first principles
    Mavrikakis, M
    Norskov, JK
    FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION, 2001, 97 (325): : 131 - 134
  • [2] Toward modeling practical catalysis from first principles
    An, Wei
    Liang, Yu
    Kim, Hyunyou
    Liu, Shizhong
    Liu, Ping
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253
  • [3] Catalysis from First Principles: Towards Accounting for the Effects of Nanostructuring
    Kozlov, Sergey M.
    Neyman, Konstantin M.
    TOPICS IN CATALYSIS, 2013, 56 (11) : 867 - 873
  • [4] Acid-base catalysis in zeolites from first principles
    Shah, R
    Payne, MC
    Gale, JD
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1997, 61 (03) : 393 - 398
  • [5] Catalysis from First Principles: Towards Accounting for the Effects of Nanostructuring
    Sergey M. Kozlov
    Konstantin M. Neyman
    Topics in Catalysis, 2013, 56 : 867 - 873
  • [6] First principles study of nanoscale catalysis
    Nayak, Saroj K.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 231
  • [7] Transition metals catalysis: Reaction mechanisms from first-principles
    Mavrikakis, Manos
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
  • [8] First principles molecular dynamics for zeolite catalysis
    Schwarz, K
    Nusterer, E
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1996, 212 : 119 - COMP
  • [9] First-principles models of heterogeneity in catalysis
    Schneider, William
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [10] First principles simulations of catalysis and nanotechnology.
    Goddard, WA
    Deng, WQ
    Xu, X
    Chakraborty, D
    Philipp, D
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2001, 221 : U479 - U479
12345