10.1021/acs.jpcc.8b08406.s001
Christoph
D. Feldt
Christoph
D.
Feldt
Raphaell Moreira
Raphaell
Moreira
Eric Meyer
Eric
Meyer
Peter Clawin
Peter
Clawin
Wiebke Riedel
Wiebke
Riedel
Thomas Risse
Thomas
Risse
Lyudmila Moskaleva
Lyudmila
Moskaleva
Wilke Dononelli
Wilke
Dononelli
Thorsten Klüner
Thorsten
Klüner
CO Adsorption on Au(332): Combined Infrared Spectroscopy
and Density Functional Theory Study
American Chemical Society
2018
vibrational characteristics
CO adsorption energy
CO Adsorption
theory calculations
adsorption sites
spectroscopic characterization
density
CO adsorption
adsorption energies
Infrared Spectroscopy
DFT
components exhibit
surface
Density Functional Theory Study
chemical processes
2018-12-11 15:19:44
Journal contribution
https://acs.figshare.com/articles/journal_contribution/CO_Adsorption_on_Au_332_Combined_Infrared_Spectroscopy_and_Density_Functional_Theory_Study/7448216
The
interaction of molecules with low coordinated sites and possible
modification of surfaces caused by adsorbates are of crucial importance
for an understanding of chemical processes on surfaces. Herein, CO
adsorption on a stepped Au(332) surface is investigated by combining
infrared spectroscopy and density functional theory calculations.
It is shown that infrared spectroscopic characterization of isotopically
diluted mixtures allows distinguishing different components. These
components exhibit significantly different adsorption energies as
well as vibrational characteristics which can be understood with the
help of a theoretical analysis based on density functional theory
(DFT). In addition, it is shown that CO induces a restructuring of
the surface, leading to a significantly more heterogeneous ensemble
of adsorption sites and a significant reduction of sites with the
highest CO adsorption energy.