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Water Interaction with Iron Oxides
Author(s) -
Dementyev Petr,
Dostert KarlHeinz,
IvarsBarceló Francisco,
O'Brien Casey P.,
Mirabella Francesca,
Schauermann Swetlana,
Li Xiaoke,
Paier Joachim,
Sauer Joachim,
Freund HansJoachim
Publication year - 2015
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201506439
Subject(s) - water dimer , dimer , density functional theory , adsorption , molecule , dissociation (chemistry) , chemistry , desorption , computational chemistry , infrared spectroscopy , interaction energy , spectroscopy , chemical physics , hydrogen bond , organic chemistry , physics , quantum mechanics
We present a mechanistic study on the interaction of water with a well‐defined model Fe 3 O 4 (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 18 O‐labeled water molecules and an Fe 3 O 4 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.