Theoretical studies of surface reactions on metals
| ISSN: |
0020-7608
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|---|---|
| Keywords: |
Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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| Source: |
Wiley InterScience Backfile Collection 1832-2000
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| Topics: |
Chemistry and Pharmacology
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| Notes: |
This article described a theoretical approach for treating chemisorption and surface reactions on metals. Electronic structures are described by an ab initio embedding formalism that permits an accurate determination of reaction energetics and adsorbate structure. Chemisorption energies, adsorbate structures, and the reaction of coadsorbed species are reported for methane thiolate on Ni(111) to illustrate the method. © 1995 John Wiley & Sons, Inc.
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| Additional Material: |
5 Ill.
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| Type of Medium: |
Electronic Resource
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| URL: |