Simple Adsorbates on Transition Metal Surfaces; A Chemical and Theoretical Approach
Abstract
In the course of the three years of this grant we made great progress in understanding the way molecules bond to surfaces of metals and oxides, the way adsorbed molecules move around, the detailed mechanism of reactions on surfaces, especially those involved in catalysis. Most importantly we have put into the hands of chemists and physicists a qualitative approach, a deeply chemical one, for looking at what happens on surfaces. This is frontier orbital theory, immensely useful for discrete molecules. In a number of specific papers, dealing with real systems we've shown how one can qualitatively move from bonds to bands, and, in the other direction, apply the analytical tools of quantum chemistry to discern in band structures the electron shifts and bond-forming processes critical for surface reactions. The most important applications of our methodology have been to oxidation reactions, desulfurization catalysts, the chemisorption and reactions of hydrocarbons on surfaces, the deposition of aluminum, the reactivity of metal oxide surfaces and to some corrosion inhibitors and liquid crystal molecules interacting with surfaces.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 26, 1992
- Accession Number
- ADA247902
Entities
People
- Roald Hoffmann
Organizations
- Cornell University