COMPUTATIONAL STUDY OF THE HIGHLY EFFICIENT CONVERSION OF METHANE TO METHANOL WITH MERCURY(II) CATALYSTS

Authors
HORSLEY JA VANDERVEKEN DJ PERIANA RA
Citation
Ja. Horsley et al., COMPUTATIONAL STUDY OF THE HIGHLY EFFICIENT CONVERSION OF METHANE TO METHANOL WITH MERCURY(II) CATALYSTS, Catalysis today, 23(4), 1995, pp. 333-339
Citations number
18
Categorie Soggetti
Engineering, Chemical","Chemistry Applied","Chemistry Physical
Journal title
Catalysis today → ACNP
ISSN journal
09205861
Volume
23
Issue
4
Year of publication
1995
Pages
333 - 339
Database
ISI
SICI code
0920-5861(1995)23:4<333:CSOTHE>2.0.ZU;2-I
Abstract
The highly efficient activation of methane by a homogeneous mercury(II ) catalyst has been investigated by an ab initio computational study o f the interaction of methane with the HgF+ ion. The key steps in the a ctivation were found to be the formation of a loose adduct between met hane and the HgF+ ion followed by abstraction of a proton by a solvent molecule. The efficiency of the methane activation is enhanced by the high solvation energy of the proton and the formation of the strong H gCH3 bond.