Density functional theory calculation of Ti3C2 MXene monolayer as catalytic support for platinum towards the dehydrogenation of methylcyclohexane.
In: Applied Surface Science, Jg. 529 (2020-11-01), S. N.PAG
Online
academicJournal
Zugriff:
• Formation of stable Pt (1 1 1) layers on the Ti3C2 MXene monolayer. • Stable adsorption of all the molecular species involved in the dehydrogenation of methylcyclohexane (MCH). • Removal of the first H2 molecule is a limiting step for the dehydrogenation of MCH. • Ti3C2-3Pt showed enhanced catalytic behaviour for the dehydrogenation of MCH. The need for sustainable energy systems and reducing greenhouse gas emissions are key drivers in the development of liquid hydrogen organic carriers (LOHCs). Density functional theory calculations were performed on the dehydrogenation of methylocyclohexane (MCH) LOHC to toluene on a Pt (1 1 1) and Ti 3 C 2 -nPt surface (n = number of layers). The effect of the Ti 3 C 2 MXene monolayer as both a catalyst and catalyst support was evaluated. The Ti 3 C 2 MXene monolayer as the active catalyst for the dehydrogenation of MCH to toluene resulted in negative dehydrogenation energies, whereas the pristine Pt (1 1 1) surface has positive dehydrogenation energies. Consideration of the Ti 3 C 2 MXene monolayer as the support for the Pt atoms (Ti 3 C 2 -nPt) resulted in positive dehydrogenation energies for the different Pt (1 1 1) layers adsorbed on the Ti 3 C 2 MXene monolayer. This implies that the dehydrogenation of MCH would be feasible on both the pristine Pt (1 1 1) and Ti 3 C 2 -Pt surface at elevated temperatures. The Ti 3 C 2 -3Pt heterostructure (3L: three layers), has lower dehydrogenation energies compared to the pristine Pt (1 1 1) surface. Thus, the Ti 3 C 2 MXene monolayer enhances the catalytic behaviour of the Pt surface, resulting in improved dehydrogenation of MCH to toluene. [ABSTRACT FROM AUTHOR]
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Density functional theory calculation of Ti3C2 MXene monolayer as catalytic support for platinum towards the dehydrogenation of methylcyclohexane.
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Autor/in / Beteiligte Person: | Obodo, Kingsley Onyebuchi ; Ouma, Cecil Naphtaly Moro ; Modisha, Phillimon M ; Bessarabov, Dmitri |
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Zeitschrift: | Applied Surface Science, Jg. 529 (2020-11-01), S. N.PAG |
Veröffentlichung: | 2020 |
Medientyp: | academicJournal |
ISSN: | 0169-4332 (print) |
DOI: | 10.1016/j.apsusc.2020.147186 |
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