✦ LIBER ✦

Periodic effects in catalysis: The relation between trends in catalytic activity and calculated electronic structure of transition-metal sulfides

✍ Scribed by Suzanne Harris; Russell R. Chianelli

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 313 KB
Volume: 101
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(83)87041-9

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✦ Synopsis

The basis for periodic effects in the catalytic activity of transition-metal sulfides is not understood. In this paper the results of SCF Xol calculations on cluster models of transition-metal sulfides are used to identify electronic factors related to catalytic activity. Calculated quantities are combined to form an activity parameter which shows a direct correlation between electronic structure and catalytic activity of the sultides.