Heterogeneous catalysis:: looking forward with molecular simulation

被引：16

作者：

Andzelm, JW ^{[1
]}

Alvarado-Swaisgood, AE ^{[1
]}

Axe, FU ^{[1
]}

Doyle, MW ^{[1
]}

Fitzgerald, G ^{[1
]}

Freeman, CM ^{[1
]}

Gorman, AM ^{[1
]}

Hill, JR ^{[1
]}

Kölmel, CM ^{[1
]}

Levine, SM ^{[1
]}

Saxe, PW ^{[1
]}

Stark, K ^{[1
]}

Subramanian, L ^{[1
]}

van Daelen, MA ^{[1
]}

Wimmer, E ^{[1
]}

Newsam, JM ^{[1
]}

机构：

[1] Mol Simulat Inc, San Diego, CA 92121 USA

来源：

CATALYSIS TODAY | 1999年 / 50卷 / 3-4期

关键词：

heterogeneous; molecular simulations; quantitative structure-property relationship;

D O I：

10.1016/S0920-5861(98)00482-9

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Some of the areas in which we anticipate, over the next five years, notable advances in the application of molecular simulation to problems in heterogeneous catalysis are considered, in the context of recent progress to date. The areas specifically addressed are: expanding access to methods, quantitative structure-property relationships, building structural models to focus or pre-screen experiments, confidence in predicting local and extended structure reaction mechanisms, barriers and kinetics, and data for chemical process simulations. In each of these areas, we indicate why we consider the topic significant, provide reference to topical work and suggest opportunities for future developments. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：451 / 477

页数：27

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