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Title
Computational Characterization of a Ni Catalyst
Description
Industrial interest in electrocatalytic production of hydrogen has stimulated considerable research in understanding hydrogenases, the biological catalysts for proton reduction, and related synthetic mimics. Structurally closely related complexes are often synthesized to define structure-function relationships and optimize catalysis. However, this process can also lead to drastic and unpredictable changes in the catalytic behavior. In this paper, we use density functional theory calculations to identify changes in the electronic structure of [Ni(bdt)(dppf)] (bdt = 1,2-benzenedithiolate, dppf = 1,1ʹ-bis(diphenylphosphino)ferrocene) relative to [Ni(tdt)(dppf)] (tdt = toluene-3,4-dithiol) as a means to explain the substantially reduced electrocatalytic activity of the tdt complex. An increased likelihood of protonation at the sulfur sites of the tdt complex relative to the Ni is revealed. This decreased propensity of metal protonation may lead to less efficient metal-hydride production and subsequently catalysis.
Date Created
2018-05
Contributors
- Herringer, Nicholas Stephen (Author)
- Jones, Anne (Thesis director)
- Mujica, Vladimiro (Committee member)
- Pilarisetty, Tarakeshwar (Committee member)
- School of Molecular Sciences (Contributor)
- Barrett, The Honors College (Contributor)
Topical Subject
Resource Type
Extent
26 pages
Language
eng
Copyright Statement
In Copyright
Primary Member of
Series
Academic Year 2017-2018
Handle
https://hdl.handle.net/2286/R.I.47914
Level of coding
minimal
Cataloging Standards
System Created
- 2018-04-19 12:11:06
System Modified
- 2021-08-11 04:09:57
- 3 years 3 months ago
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