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.
Density functional theory, Catalysis, Furfural, Stability, pristine metal surface
0.1098/rsos.211516
Khan, Alveena Z.
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Alitt, Jacob
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Germaney, Rhiannon
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Hamada, Ikutaro
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Wells, Peter P.
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Dimitratos, Nikolaos
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Catlow, C. R. A.
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Villa, Alberto
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Chutia, Arunabhiram
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Khan, Alveena Z.
6b68a932-2480-4084-844d-c6a3b75c77c8
Alitt, Jacob
4a0f8747-d15f-41d7-9e30-676282b81429
Germaney, Rhiannon
11a011c5-e247-4c3e-9964-ee89d9c51ca6
Hamada, Ikutaro
9f1cb3f1-ed7c-419f-8d55-c17f38a04ae9
Wells, Peter P.
bc4fdc2d-a490-41bf-86cc-400edecf2266
Dimitratos, Nikolaos
a4385576-4a05-478b-8389-460bfb43412b
Catlow, C. R. A.
991cf4ff-f5ba-4e02-b061-86f31e0d1138
Villa, Alberto
d1f6646b-f0d4-420c-8a52-c09663f46e5f
Chutia, Arunabhiram
fe207bfe-0a7e-4369-8e62-bfa575399f83
Khan, Alveena Z., Alitt, Jacob, Germaney, Rhiannon, Hamada, Ikutaro, Wells, Peter P., Dimitratos, Nikolaos, Catlow, C. R. A., Villa, Alberto and Chutia, Arunabhiram
(2022)
A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces.
Royal Society Open Science.
(0.1098/rsos.211516).
(In Press)
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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rsos.211516
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Accepted/In Press date: 9 February 2022
Additional Information:
Authors’contributions.A.Z.K.: data curation, formal analysis; J.A.: data curation, formal analysis; R.G.: data curation,formal analysis; I.H.: formal analysis, visualization, writing—review and editing; P.P.W.: writing—review andediting; N.D.: writing—review and editing; A.V.: conceptualization, data curation, formal analysis, writing—original draft; C.R.A.C.: conceptualization, writing—review and editing; A.C.: conceptualization, data curation,formal analysis, project administration, supervision, validation, visualization, writing—original draft.All authors gave final approval for publication and agreed to be held accountable for the work performed therein.Competing interests.We declare we have no competing interests.Funding.A.C. acknowledges the use of the Cirrus UK National Tier-2 HPC Service at EPCC (http://www.cirrus.ac.uk)funded by the University of Edinburgh and EPSRC (EP/P020267/1), and we also acknowledge the use of ARCHER2UK National Supercomputing Service (https://www.archer2.ac.uk) via our membership of the UK’s HEC MaterialsChemistry Consortium, which is funded by EPSRC (EP/R029431). I.H. acknowledges the financial support from theMinistry of Education, Culture, Sports, Science and Technology, Japan, through Grant-in-Aid for Scientific Research onInnovative Area‘Hydrogenomics’(grant no. JP18H05519). We also acknowledge the use of Numerical MaterialsSimulator at National Institute for Materials Science.
Keywords:
Density functional theory, Catalysis, Furfural, Stability, pristine metal surface
Identifiers
Local EPrints ID: 457009
URI: http://eprints.soton.ac.uk/id/eprint/457009
DOI: 0.1098/rsos.211516
ISSN: 2054-5703
PURE UUID: 2d5a57b3-7d7e-435b-9a48-5350a9b0aaa2
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Date deposited: 19 May 2022 16:44
Last modified: 17 Mar 2024 03:03
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Contributors
Author:
Alveena Z. Khan
Author:
Jacob Alitt
Author:
Rhiannon Germaney
Author:
Ikutaro Hamada
Author:
Nikolaos Dimitratos
Author:
C. R. A. Catlow
Author:
Alberto Villa
Author:
Arunabhiram Chutia
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