Journal
CATALYSTS
Volume 12, Issue 10, Pages -Publisher
MDPI
DOI: 10.3390/catal12101221
Keywords
Sn-Pt surfaces; methylcyclohexane; toluene; dehydrogenation
Categories
Funding
- Fuel Cells and Hydrogen 2 Joint Undertaking [101007223]
- European Union's Horizon 2020 Research and Innovation programme
- DSI South Africa
- HySA Infrastructure Centre of Competence, Faculty of Engineering, North-West University
- Hydrogen Europe
- Hydrogen Europe research
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Spin-polarized van der Waals corrected density functional theory calculations were used to evaluate the catalytic activity of Sn-Pt alloys towards the dehydrogenation of methylcyclohexane (MCH). The study suggested that Sn-Pt alloys have superior catalytic performance compared to pristine Pt catalysts.
Spin-polarized van der Waals corrected density functional theory calculations were applied to Sn-Pt alloys with Pt content <= 50% (referred to as low Pt alloys) to evaluate their catalytic activity towards the dehydrogenation of methylcyclohexane (MCH), with the formation of toluene as product. The calculated adsorption energies of MCH, its intermediates and toluene showed that these molecules bind on the considered Sn-Pt alloys. Sn-Pt alloys had the lowest dehydrogenation energetics, indicating that the activity of this catalytic material is superior to that of a pristine Pt catalyst. Desorption of the intermediate species was feasible for all Sn-Pt alloy configurations considered. The catalytic dehydrogenation reaction energetics for the various Sn-Pt alloy configurations were more favourable than that achieved with pristine Pt surfaces. The current study should motivate experimental realization of Sn-Pt alloys for the catalytic dehydrogenation reaction of MCH.
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