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...

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Bibliographic Details
Main Authors: Alveena Z. Khan, Jacob Alitt, Rhiannon Germaney, Ikutaro Hamada, Peter P. Wells, Nikolaos Dimitratos, C. Richard A. Catlow, Alberto Villa, Arunabhiram Chutia
Format: Article
Language:English
Published: The Royal Society 2022-03-01
Series:Royal Society Open Science
Subjects:
density functional theory
catalysis
furfural
stability
pristine metal surface
Online Access:https://royalsocietypublishing.org/doi/10.1098/rsos.211516

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