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A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces

Khan, AZ; Alitt, J; Germaney, R; Hamada, I; Wells, PP; Dimitratos, N; Catlow, CRA; ... Chutia, A; + view all (2022) A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces. Royal Society Open Science , 9 (3) , Article 211516. 10.1098/rsos.211516. Green open access

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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.

Type: Article
Title: A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces
Open access status: An open access version is available from UCL Discovery
DOI: 10.1098/rsos.211516
Publisher version: https://doi.org/10.1098/rsos.211516
Language: English
Additional information: © 2022 The Authors. Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/, which permits unrestricted use, provided the original author and source are credited.
Keywords: density functional theory, catalysis, furfural, stability, pristine metal surface
UCL classification: UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL
URI: https://discovery.ucl.ac.uk/id/eprint/10147754
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