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Cooperative Formation of Long‐Range Ordering in Water Ad‐layers on Fe 3 O 4 (111) Surfaces
Author(s) -
Mirabella Francesca,
Zaki Eman,
IvarsBarceló Francisco,
Li Xiaoke,
Paier Joachim,
Sauer Joachim,
Shaikhutdinov Shamil,
Freund HansJoachim
Publication year - 2018
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.201711890
Subject(s) - water dimer , dimer , density functional theory , desorption , adsorption , molecule , hydrogen bond , infrared spectroscopy , oxide , chemistry , thermal desorption spectroscopy , range (aeronautics) , magnetite , atmospheric temperature range , absorption (acoustics) , spectroscopy , crystallography , reflection (computer programming) , chemical physics , materials science , computational chemistry , physics , thermodynamics , organic chemistry , quantum mechanics , metallurgy , composite material , computer science , programming language
The initial stages of water adsorption on magnetite Fe 3 O 4 (111) surface and the atomic structure of the water/oxide interface remain controversial. Herein, we provide experimental results obtained by infrared reflection–absorption spectroscopy (IRAS) and temperature‐programmed desorption (TPD), corroborated by density functional theory (DFT) calculations showing that water readily dissociates on Fe tet sites to form two hydroxo species. These act as an anchor for water molecules to form a dimer complex which self‐assembles into an ordered (2×2) structure. Water ad‐layer ordering is rationalized in terms of a cooperative effect induced by a hydrogen‐bonding network.