Chemistry - Towards tomorrow's catalysts

被引:15
作者
Campbell, CT [1 ]
机构
[1] Univ Washington, Dept Chem, Seattle, WA 98195 USA
关键词
D O I
10.1038/432282a
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
The ability to predict and modify the rate-determining steps in chemical reactions would be a boon in designing better catalysts. Technical innovations in computer simulations bring that goal closer.
引用
收藏
页码:282 / 283
页数:2
相关论文
共 11 条
[1]   THE STEP THAT DETERMINES THE RATE OF A SINGLE CATALYTIC CYCLE [J].
BOUDART, M ;
TAMARU, K .
CATALYSIS LETTERS, 1991, 9 (1-2) :15-22
[2]  
Boudart M., 1968, KINETICS CHEM PROCES
[3]   Finding the rate-determining step in a mechanism - Comparing DeDonder relations with the "degree of rate control" [J].
Campbell, CT .
JOURNAL OF CATALYSIS, 2001, 204 (02) :520-524
[4]   Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processes -: art. no. 116101 [J].
Henkelman, G ;
Jónsson, H .
PHYSICAL REVIEW LETTERS, 2003, 90 (11) :4
[5]   Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table [J].
Henkelman, G ;
Jónsson, H .
JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (21) :9657-9666
[6]   Hybrid density-functional theory and the insulating gap of UO2 -: art. no. 266402 [J].
Kudin, KN ;
Scuseria, GE ;
Martin, RL .
PHYSICAL REVIEW LETTERS, 2002, 89 (26)
[7]   Origin of compact triangular islands in metal-on-metal growth [J].
Ovesson, S ;
Bogicevic, A ;
Lundqvist, BI .
PHYSICAL REVIEW LETTERS, 1999, 83 (13) :2608-2611
[8]   The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics [J].
Reuter, K ;
Frenkel, D ;
Scheffler, M .
PHYSICAL REVIEW LETTERS, 2004, 93 (11) :116105-1
[9]   Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations [J].
Schütz, M ;
Werner, HJ ;
Lindh, R ;
Manby, FR .
JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (02) :737-750
[10]   Tests of a ladder of density functionals for bulk solids and surfaces [J].
Staroverov, VN ;
Scuseria, GE ;
Tao, J ;
Perdew, JP .
PHYSICAL REVIEW B, 2004, 69 (07)