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dc.contributor.authorOuma, Cecil N.M.
dc.contributor.authorModisha, Phillimon M.
dc.contributor.authorBessarabov, Dmitri
dc.date.accessioned2019-01-28T12:32:50Z
dc.date.available2019-01-28T12:32:50Z
dc.date.issued2019
dc.identifier.citationOuma, C.N.M. et al. 2019. Catalytic dehydrogenation of the liquid organic hydrogen carrier octahydroindole on Pt (111) surface: ab initio insights from density functional theory calculations. Applied surface science, 471:1034-1040. [https://doi.org/10.1016/j.apsusc.2018.12.110]en_US
dc.identifier.urihttp://hdl.handle.net/10394/31758
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0169433218334500
dc.identifier.urihttps://doi.org/10.1016/j.apsusc.2018.12.110
dc.description.abstractAb 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 H2 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 resultsen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.subjectCatalysisen_US
dc.subjectPt(111) surfaceen_US
dc.subjectLOHCen_US
dc.subjectDFTen_US
dc.subjectDehydrogenationen_US
dc.titleCatalytic dehydrogenation of the liquid organic hydrogen carrier octahydroindole on Pt (111) surface: ab initio insights from density functional theory calculationsen_US
dc.typeArticleen_US
dc.contributor.researchID30916364 - Ouma, Cecil Naphtaly Moro
dc.contributor.researchID22730389 - Bessarabov, Dmitri Georgievich
dc.contributor.researchID25816268 - Modisha, Phillimon Mokanne


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