期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 54, 期 47, 页码 13942-13946出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201506439
关键词
calorimetry; density functional calculations; infrared spectroscopy; surface science; water adsorption
资金
- Deutsche Forschungsgemeinschaft [Sonderforschungsbereich SFB 1109]
- Verband der Chemischen Industrie (VCI)
We present a mechanistic study on the interaction of water with a well-defined model Fe3O4(111) surface that was investigated by a combination of direct calorimetric measurements of adsorption energies, infrared vibrational spectroscopy, and calculations bases on density functional theory (DFT). We show that the adsorption energy of water (101 kJ mol(-1)) is considerably higher than all previously reported values obtained by indirect desorption-based methods. By employing O-18-labeled water molecules and an Fe3O4 substrate, we proved that the generally accepted simple model of water dissociation to form two individual OH groups per water molecule is not correct. DFT calculations suggest formation of a dimer, which consists of one water molecule dissociated into two OH groups and another non-dissociated water molecule creating a thermodynamically very stable dimer-like complex.
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