THEORETICAL-STUDIES OF SURFACE-REACTIONS ON METALS

This article described a theoretical approach for treating chemisorpti on and surface reactions on metals. Electronic structures are describe d by an nb initio embedding formalism that permits an accurate determi nation of reaction energetics and adsorbate structure. Chemisorption e nergies, adsorbate structures, and the reaction of coadsorbed species are reported for methane thiolate on Ni(111) to illustrate the method. (C) 1995 John Wiley & Sons, Inc.