Open AccessA comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces
Author(s) -
Alveena Z. Khan,
Jacob Alitt,
Rhian Germaney,
Ikutaro Hamada,
Peter P. Wells,
Nikolaos Dimitratos,
C. Richard A. Catlow,
Alberto Villa,
Arunabhiram Chutia
Publication year - 2022
Publication title -
royal society open science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.84
H-Index - 51
ISSN - 2054-5703
DOI - 10.1098/rsos.211516
Subject(s) - molecule , electronegativity , density functional theory , metal , catalysis , chemical physics , furfural , computational chemistry , atomic orbital , materials science , chemistry , electron , physics , organic chemistry , quantum mechanics
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 metald- states, which hybridize with the nearest C and Op -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 metald- 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.