Hydrodesulphurization of thiophene by transition metal sulphides. A molecular orbital topology study

✍ Scribed by T.S. Smit; K.H. Johnson

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 751 KB
• Volume: 212
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)87240-4

✦ Synopsis

Transition metal sulphides have the ability to catalyze the hydrodesulphurization (HDS) process of thiophene and related compounds in the presence of hydrogen. We present the results of scattered-wave calculations on model catalyst clusters and catalyst-thiophene complexes, which indicate that pr bonding, between the sulphur atoms in the catalyst and the sulphur and carbon atoms in the thiophene ring, is responsible for binding the thiophene molecule to the catalyst in the initial stages of the HDS process.