| 查看: 405 | 回复: 6 | ||
| 【奖励】 本帖被评价6次，作者dwma增加金币 4 个 | ||
| 当前主题已经存档。 | ||
[资源]
综述文章《Chemical reactions at surfaces and interfaces from first principles》
|
||
|
http://www.91files.com/?BASH1ABI4JL5OMONTL4G Abstract: The last decade has seen rapid expansion and development in the field of density functional theory (DFT) simulation on the complex chemical processes that occur at surfaces and interfaces. The understanding of the phenomena in surface science and heterogeneous catalysis has benefited tremendously from these quantum mechanic calculations. This article reviews current progress in the theory of reactions on surfaces, in particular, those relevant to the barrier and the active site of surface reactions. Two representative reactions, namely, NO dissociation and CO oxidation, are selected to illustrate how these theoretical concepts are applied to understand catalytic reactions. Here, the pathways and energetics of these reactions under various catalytic conditions are described in detail, and the understanding of the reactions is generalized. It is concluded that DFT-based methods can be well applied to catalysis to understand the electronic structure of chemical processes and to elucidate mechanisms of complex surface reactions 有用的话顶下阿 |
回复此楼» 猜你喜欢
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有8人回复
-
两块石头
已经有9人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有6人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有9人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有8人回复
-
广西大学-广州大学招聘博士后 欢迎广大优秀人才！！！
已经有8人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有3人回复
-
售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急
已经有3人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有4人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有3人回复
2楼2007-10-19 15:10:56
简单回复
九层楼3楼
2007-10-20 10:23
回复
谢谢分享！
