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.