A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces
A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces
We present a comparative density functional theory investigation of the furfural (Ff ) molecule on the low index Ni, Pd and Pt surfaces to understand its geometrical and electronic properties to gain mechanistic insights into the experimentally measured catalytic reactivities of these metal catalysts. We show that the number of metal d-states, which hybridize with the nearest C and O p-orbitals of the Ff molecule, can be used to explain the stability of the Ff molecule on these surfaces. We find that the hybridization between atoms with higher electronegativity and the metal d-states plays a crucial role in determining the stability of these systems. Furthermore, we also find electron transfer from metal to the Ff molecule on the Ni and Pd surfaces, with a reverse process occurring on the Pt surface.
Hamada, Ikutaro
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Alitt, Jacob
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Catlow, C. Richard A.
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Villa, Alberto
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Germaney, Rhiannon
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Wells, Peter P.
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Khan, Alveena Z.
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Chutia, Arunabhiram
fe207bfe-0a7e-4369-8e62-bfa575399f83
Dimitratos, Nikolaos
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Hamada, Ikutaro
9f1cb3f1-ed7c-419f-8d55-c17f38a04ae9
Alitt, Jacob
4a0f8747-d15f-41d7-9e30-676282b81429
Catlow, C. Richard A.
50b88125-9415-4b37-9146-af6783e42510
Villa, Alberto
d1f6646b-f0d4-420c-8a52-c09663f46e5f
Germaney, Rhiannon
11a011c5-e247-4c3e-9964-ee89d9c51ca6
Wells, Peter P.
bc4fdc2d-a490-41bf-86cc-400edecf2266
Khan, Alveena Z.
6b68a932-2480-4084-844d-c6a3b75c77c8
Chutia, Arunabhiram
fe207bfe-0a7e-4369-8e62-bfa575399f83
Dimitratos, Nikolaos
a4385576-4a05-478b-8389-460bfb43412b
(2022)
A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces.
Zenodo
doi:10.5061/dryad.0zpc866zm
[Dataset]
Abstract
We present a comparative density functional theory investigation of the furfural (Ff ) molecule on the low index Ni, Pd and Pt surfaces to understand its geometrical and electronic properties to gain mechanistic insights into the experimentally measured catalytic reactivities of these metal catalysts. We show that the number of metal d-states, which hybridize with the nearest C and O p-orbitals of the Ff molecule, can be used to explain the stability of the Ff molecule on these surfaces. We find that the hybridization between atoms with higher electronegativity and the metal d-states plays a crucial role in determining the stability of these systems. Furthermore, we also find electron transfer from metal to the Ff molecule on the Ni and Pd surfaces, with a reverse process occurring on the Pt surface.
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Published date: 24 March 2022
Identifiers
Local EPrints ID: 473354
URI: http://eprints.soton.ac.uk/id/eprint/473354
PURE UUID: 46d12f9c-09c4-44ae-88d8-0c174e5758e0
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Date deposited: 16 Jan 2023 17:52
Last modified: 02 Aug 2023 01:48
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Contributors
Contributor:
Ikutaro Hamada
Contributor:
Jacob Alitt
Contributor:
C. Richard A. Catlow
Contributor:
Alberto Villa
Contributor:
Rhiannon Germaney
Contributor:
Alveena Z. Khan
Contributor:
Arunabhiram Chutia
Contributor:
Nikolaos Dimitratos
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