Towards Accurate Spectroscopic Identification of Species at Catalytic Surfaces: Anharmonic Vibrations of Formate on AuPt
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Towards Accurate Spectroscopic Identification of Species at Catalytic Surfaces: Anharmonic Vibrations of Formate on AuPt Matthew Chan,1 Koichi Yamashita,2 Tucker Carrington,3 and Sergei Manzhos4* 1
Department of Chemistry and Chemical Biology, McMaster University, Hamilton ON, L8S 4M1, Canada 2
Department of Chemical System Engineering, School of Engineering, University of Tokyo, 7-31, Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan 3
Department of Chemistry, Queen’s University, 90 Bader Lane, Kingston ON, K7L 3N6, Canada
4
Department of Mechanical Engineering, Faculty of Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, 117576, Singapore *Corresponding author, email: [email protected] ABSTRACT We present a calculation of vibrational frequencies of formate on the AuPt(111) surface alloy including full anharmonicity and coupling of all six intramolecular degrees of freedom. This species is a key intermediate in methanol oxidation on this material. We use a modified version of the method of Manzhos and Carrington to compute the spectrum directly from a small number (
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