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Impact of carbonyl formation on cobalt ripening over titania surface
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Duff, Kevin K. B., Spanu, Leonardo and Hine, Nicholas (2017) Impact of carbonyl formation on cobalt ripening over titania surface. The Journal of Physical Chemistry C, 121 (29). pp. 15880-15887. doi:10.1021/acs.jpcc.7b05371
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Official URL: http://doi.org/10.1021/acs.jpcc.7b05371
Abstract
We present density functional theory calculations of the adsorption and migration energies of different cobalt moieties on the anatase (101) surface. Surface diffusion of active metal sites is a crucial step in the ripening mechanism, one of the primary causes for the loss of active surface area of cobalt Fischer–Tropsch catalyst. Our main objective is to clarify the impact of gas-phase molecules on the transport properties of surface-adsorbed cobalt. Notably, cobalt carbonyl species have the largest effect on the energetics of adsorption and surface diffusion. Water molecules physisorbed to the (101) surface have a negligible impact on the adsorption and diffusion of cobalt ions. The formation of Co(CO)3 is favorable under realistic reactor conditions and drastically decreases the surface binding energy, making transport via gas phase an alternative viable pathway for cobalt mobility.
| Item Type: | Journal Article | ||||||||||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||||||
| SWORD Depositor: | Library Publications Router | ||||||||||||
| Library of Congress Subject Headings (LCSH): | Carbonyl compounds , Cobalt -- Absorption and adsorption , Density functionals , Metals -- Surfaces, Diffusion | ||||||||||||
| Journal or Publication Title: | The Journal of Physical Chemistry C | ||||||||||||
| Publisher: | American Chemical Society | ||||||||||||
| ISSN: | 1932-7447 | ||||||||||||
| Official Date: | 18 July 2017 | ||||||||||||
| Dates: |
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| Volume: | 121 | ||||||||||||
| Number: | 29 | ||||||||||||
| Page Range: | pp. 15880-15887 | ||||||||||||
| DOI: | 10.1021/acs.jpcc.7b05371 | ||||||||||||
| Status: | Peer Reviewed | ||||||||||||
| Publication Status: | Published | ||||||||||||
| Reuse Statement (publisher, data, author rights): | This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://doi.org/10.1021/acs.jpcc.7b05371 | ||||||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||||||
| RIOXX Funder/Project Grant: |
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