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Chemistry - Towards tomorrow's catalysts
被引:15
作者
:
Campbell, CT
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Washington, Dept Chem, Seattle, WA 98195 USA
Univ Washington, Dept Chem, Seattle, WA 98195 USA
Campbell, CT
[
1
]
机构
:
[1]
Univ Washington, Dept Chem, Seattle, WA 98195 USA
来源
:
NATURE
|
2004年
/ 432卷
/ 7015期
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
论文数:
0
引用数:
0
h-index:
0
机构:
SCI UNIV TOKYO,DEPT CHEM,TOKYO 162,JAPAN
SCI UNIV TOKYO,DEPT CHEM,TOKYO 162,JAPAN
BOUDART, M
;
TAMARU, K
论文数:
0
引用数:
0
h-index:
0
机构:
SCI UNIV TOKYO,DEPT CHEM,TOKYO 162,JAPAN
SCI UNIV TOKYO,DEPT CHEM,TOKYO 162,JAPAN
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
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Washington, Dept Chem, Seattle, WA 98195 USA
Univ Washington, Dept Chem, Seattle, WA 98195 USA
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
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Washington, Dept Chem 351700, Seattle, WA 98195 USA
Univ Washington, Dept Chem 351700, Seattle, WA 98195 USA
Henkelman, G
;
Jónsson, H
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Washington, Dept Chem 351700, Seattle, WA 98195 USA
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
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Washington, Dept Chem, Seattle, WA 98195 USA
Univ Washington, Dept Chem, Seattle, WA 98195 USA
Henkelman, G
;
Jónsson, H
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Washington, Dept Chem, Seattle, WA 98195 USA
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
论文数:
0
引用数:
0
h-index:
0
机构:
Rice Univ, Dept Chem, Houston, TX 77005 USA
Kudin, KN
;
Scuseria, GE
论文数:
0
引用数:
0
h-index:
0
机构:
Rice Univ, Dept Chem, Houston, TX 77005 USA
Scuseria, GE
;
Martin, RL
论文数:
0
引用数:
0
h-index:
0
机构:
Rice Univ, Dept Chem, Houston, TX 77005 USA
Martin, RL
.
PHYSICAL REVIEW LETTERS,
2002,
89
(26)
[7]
Origin of compact triangular islands in metal-on-metal growth
[J].
Ovesson, S
论文数:
0
引用数:
0
h-index:
0
机构:
Chalmers Univ Technol, Dept Appl Phys, S-41296 Gothenburg, Sweden
Chalmers Univ Technol, Dept Appl Phys, S-41296 Gothenburg, Sweden
Ovesson, S
;
Bogicevic, A
论文数:
0
引用数:
0
h-index:
0
机构:
Chalmers Univ Technol, Dept Appl Phys, S-41296 Gothenburg, Sweden
Bogicevic, A
;
Lundqvist, BI
论文数:
0
引用数:
0
h-index:
0
机构:
Chalmers Univ Technol, Dept Appl Phys, S-41296 Gothenburg, Sweden
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
论文数:
0
引用数:
0
h-index:
0
机构:
Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
Reuter, K
;
Frenkel, D
论文数:
0
引用数:
0
h-index:
0
机构:
Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
Frenkel, D
;
Scheffler, M
论文数:
0
引用数:
0
h-index:
0
机构:
Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
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
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany
Schütz, M
;
Werner, HJ
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany
Werner, HJ
;
Lindh, R
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany
Lindh, R
;
Manby, FR
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany
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
论文数:
0
引用数:
0
h-index:
0
机构:
Rice Univ, Dept Chem, Houston, TX 77005 USA
Rice Univ, Dept Chem, Houston, TX 77005 USA
Staroverov, VN
;
Scuseria, GE
论文数:
0
引用数:
0
h-index:
0
机构:
Rice Univ, Dept Chem, Houston, TX 77005 USA
Scuseria, GE
;
Tao, J
论文数:
0
引用数:
0
h-index:
0
机构:
Rice Univ, Dept Chem, Houston, TX 77005 USA
Tao, J
;
Perdew, JP
论文数:
0
引用数:
0
h-index:
0
机构:
Rice Univ, Dept Chem, Houston, TX 77005 USA
Perdew, JP
.
PHYSICAL REVIEW B,
2004,
69
(07)
←
1
2
→
共 11 条
[1]
THE STEP THAT DETERMINES THE RATE OF A SINGLE CATALYTIC CYCLE
[J].
BOUDART, M
论文数:
0
引用数:
0
h-index:
0
机构:
SCI UNIV TOKYO,DEPT CHEM,TOKYO 162,JAPAN
SCI UNIV TOKYO,DEPT CHEM,TOKYO 162,JAPAN
BOUDART, M
;
TAMARU, K
论文数:
0
引用数:
0
h-index:
0
机构:
SCI UNIV TOKYO,DEPT CHEM,TOKYO 162,JAPAN
SCI UNIV TOKYO,DEPT CHEM,TOKYO 162,JAPAN
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
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Washington, Dept Chem, Seattle, WA 98195 USA
Univ Washington, Dept Chem, Seattle, WA 98195 USA
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
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Washington, Dept Chem 351700, Seattle, WA 98195 USA
Univ Washington, Dept Chem 351700, Seattle, WA 98195 USA
Henkelman, G
;
Jónsson, H
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Washington, Dept Chem 351700, Seattle, WA 98195 USA
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
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Washington, Dept Chem, Seattle, WA 98195 USA
Univ Washington, Dept Chem, Seattle, WA 98195 USA
Henkelman, G
;
Jónsson, H
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Washington, Dept Chem, Seattle, WA 98195 USA
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
论文数:
0
引用数:
0
h-index:
0
机构:
Rice Univ, Dept Chem, Houston, TX 77005 USA
Kudin, KN
;
Scuseria, GE
论文数:
0
引用数:
0
h-index:
0
机构:
Rice Univ, Dept Chem, Houston, TX 77005 USA
Scuseria, GE
;
Martin, RL
论文数:
0
引用数:
0
h-index:
0
机构:
Rice Univ, Dept Chem, Houston, TX 77005 USA
Martin, RL
.
PHYSICAL REVIEW LETTERS,
2002,
89
(26)
[7]
Origin of compact triangular islands in metal-on-metal growth
[J].
Ovesson, S
论文数:
0
引用数:
0
h-index:
0
机构:
Chalmers Univ Technol, Dept Appl Phys, S-41296 Gothenburg, Sweden
Chalmers Univ Technol, Dept Appl Phys, S-41296 Gothenburg, Sweden
Ovesson, S
;
Bogicevic, A
论文数:
0
引用数:
0
h-index:
0
机构:
Chalmers Univ Technol, Dept Appl Phys, S-41296 Gothenburg, Sweden
Bogicevic, A
;
Lundqvist, BI
论文数:
0
引用数:
0
h-index:
0
机构:
Chalmers Univ Technol, Dept Appl Phys, S-41296 Gothenburg, Sweden
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
论文数:
0
引用数:
0
h-index:
0
机构:
Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
Reuter, K
;
Frenkel, D
论文数:
0
引用数:
0
h-index:
0
机构:
Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
Frenkel, D
;
Scheffler, M
论文数:
0
引用数:
0
h-index:
0
机构:
Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
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
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany
Schütz, M
;
Werner, HJ
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany
Werner, HJ
;
Lindh, R
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany
Lindh, R
;
Manby, FR
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany
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
论文数:
0
引用数:
0
h-index:
0
机构:
Rice Univ, Dept Chem, Houston, TX 77005 USA
Rice Univ, Dept Chem, Houston, TX 77005 USA
Staroverov, VN
;
Scuseria, GE
论文数:
0
引用数:
0
h-index:
0
机构:
Rice Univ, Dept Chem, Houston, TX 77005 USA
Scuseria, GE
;
Tao, J
论文数:
0
引用数:
0
h-index:
0
机构:
Rice Univ, Dept Chem, Houston, TX 77005 USA
Tao, J
;
Perdew, JP
论文数:
0
引用数:
0
h-index:
0
机构:
Rice Univ, Dept Chem, Houston, TX 77005 USA
Perdew, JP
.
PHYSICAL REVIEW B,
2004,
69
(07)
←
1
2
→