Catalytic dehydrogenation of the liquid organic hydrogen carrier octahydroindole on Pt (1 1 1) surface: Ab initio insights from density functional theory calculations.
In: Applied Surface Science, Jg. 471 (2019-03-31), S. 1034-1040
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Zugriff:
Graphical abstract Highlights • DFT has been used to investigate dehydrogenation of octahydroindole on Pt (1 1 1) surface. • Octahydroindole dehydrogenation to indole is favorable with(out) indoline as an intermediate. • Molecule orientation on Pt (1 1 1) surface has a strong influences on calculated system properties. Abstract Ab initio calculations based on dispersion-corrected density functional theory were used to gain insight into the adsorption properties of reactants and products involved in the catalytic dehydrogenation of octahydroindole on a Pt (1 1 1) surface. Octahydroindole is the hydrogen-rich form of a liquid organic hydrogen carrier (LOHC); indole is the hydrogen-lean form of the LOHC, and indoline is a possible dehydrogenation intermediate of the LOHC. The adsorption of octahydroindole, indoline, and indole on a Pt (1 1 1) surface were found to be energetically favored. Dehydrogenation of octahydroindole proceeded by the systematic removal of H 2 molecules along different dehydrogenation reaction paths. Investigation of these paths revealed that dehydrogenation of octahydroindole to indole can take place with or without indoline as intermediate. This observation was consistent with experimental results. [ABSTRACT FROM AUTHOR]
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Catalytic dehydrogenation of the liquid organic hydrogen carrier octahydroindole on Pt (1 1 1) surface: Ab initio insights from density functional theory calculations.
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Autor/in / Beteiligte Person: | Ouma, Cecil N.M. ; Modisha, Phillimon M. ; Bessarabov, Dmitri |
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Zeitschrift: | Applied Surface Science, Jg. 471 (2019-03-31), S. 1034-1040 |
Veröffentlichung: | 2019 |
Medientyp: | academicJournal |
ISSN: | 0169-4332 (print) |
DOI: | 10.1016/j.apsusc.2018.12.110 |
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