Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

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

Khan, Alveena Z., Alitt, Jacob, Germaney, Rhiannon, Hamada, Ikutaro, Wells, Peter P., Dimitratos, Nikolaos, Catlow, C. Richard 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 9 (3) , 211516. 10.1098/rsos.211516

[thumbnail of rsos.211516.pdf]
Preview
PDF - Published Version
Available under License Creative Commons Attribution.

Download (3MB) | Preview

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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Additional Information: 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.
Publisher: The Royal Society
ISSN: 2054-5703
Funders: EPSRC
Date of First Compliant Deposit: 4 May 2022
Date of Acceptance: 9 February 2022
Last Modified: 06 May 2022 14:30
URI: https://orca.cardiff.ac.uk/id/eprint/149511

Actions (repository staff only)

Edit Item Edit Item

Downloads

Downloads per month over past year

View more statistics