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[资源] 【分享】Theoretical Surface Science and Catalysis—Calculations and Concepts

作者：B.Hammer，J.K. Norskov（国际著名理论化学家）

The application of density functional theory to calculate adsorption properties, reaction pathways, and activation energies for surface chemical reactions is reviewed. Particular emphasis is placed on developing concepts that can be used to understand and predict variations in reactivity from one transition metal to the next or the effects of alloying, surface structure, and adsorbate–adsorbate interactions on the reactivity. Most examples discussed are concerned with the catalytic properties of transition metal surfaces, but it is shown that the calculational approach and the concepts developed to understand trends in reactivity for metals can also be used for sulfide and oxide catalysts.

很好的一本书，主要讲述了使用DFT来研究表面化学反应的吸附特性，反应路径和活化能，并且给出了计算化学中所用到的一些常用术语的基本概念。很值得下载。

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http://www.namipan.com/d/9cbef9b ... 5f452c1e6d552895500

http://www.namipan.com/d/9cbef9bcd7f64751a8f332ebb1a9b5f452c1e6d552895500

[ Last edited by mingdong on 2009-12-9 at 08:16 ]

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