Adsorption and Reactions at Surfaces
Abstract
The importance of reactions at surfaces for a variety of technological processes has lent special significance to the ability to simulate surface processes on a range of materials, from ionic materials, to quasi-ionics and metals. In this context not only planar surfaces, but also topological defects such as corners and steps, and internal surfaces such as those found in zeolites, can be important. This paper discusses some of the relevant aspects of setting up a reliable simulation of surface reactivity, with special focus on ionic and quasi-ionic materials in which long-range electrostatic effects play a significant role. A very brief discussion of simulation of reactions on metals is also included.
- Publication:
-
Quantum Mechanical Cluster Calculations in Solid State Studies. Edited by CATLOW C R A
- Pub Date:
- 1992
- DOI:
- 10.1142/9789814360159_0003
- Bibcode:
- 1992qmcc.book...31C