Quantum chemical contributions on the reactivity of solids |
| |
| Authors: | Karl Jug Gerald Geudtner |
| |
| Institution: | Theoretische Chemie, Universität Hannover, Am Kleinen Felde 30, 30167 Hannover, Germany |
| |
| Abstract: | The concept of reactivity is reviewed. Various reactivity indices are discussed. Different methods for the simulation of solids are systematically described. Applications for the reactivity of solids can be subdivided into three categories: surfaces, interfaces and bulk. Examples for the categories are presented with a special emphasis on diffusion processes in the bulk. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
