A combined experimental and theoretical approach to the study of methane activation over oxide catalysts

Cooper, Christopher Anthony, Hammond, Charles R., Hutchings, Graham John ORCID: https://orcid.org/0000-0001-8885-1560, Taylor, Stuart H. ORCID: https://orcid.org/0000-0002-1933-4874, Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 and Tabata, Kenji 2001. A combined experimental and theoretical approach to the study of methane activation over oxide catalysts. Catalysis Today 71 (1-2) , pp. 3-10. 10.1016/S0920-5861(01)00446-1

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Abstract

We present new results on the activation of methane over pure and doped gallium oxide catalysts. This catalyst was selected from our earlier work on methane to methanol conversion over mixed oxide systems. Calculations show that for defect free surfaces of the β-Ga2O3 phase only the (010) and (001) facets are stable. Density functional theory level calculations are presented which show that the (010) surface undergoes only a small amount of re-construction from the bulk structure. This suggests that the real crystal surfaces will be defective and we have attempted to increase the surface concentration of defects further by doping with divalent cations. Zn doping leads to an increase in activity compared to β-Ga2O3, whilst Mg doping decreased the activity.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Subjects:	Q Science > QD Chemistry
Uncontrolled Keywords:	Catalyst activity; Crystal structure; Gallium compounds; Oxidation; Positive ions; Probability density function, Divalent cations, Methane; Gallium oxide; Methane oxidation
Additional Information:	cited By (since 1996) 4; Conference of Challenges in Alkane Activation and Selective Oxidation (UEDA S.I.); Conference Date: 30 November 2001 through 30 November 2001; Conference Code: 58903
Publisher:	Elsevier
ISSN:	0920-5861
Last Modified:	05 Jan 2023 14:21
URI:	https://orca.cardiff.ac.uk/id/eprint/10302

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