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Computer Simulation of Dissociative Adsorption of Water on the Surfaces of Spinel MgAl 2 O 4
Author(s) -
Ming Fang Chang,
With Gijsbertus,
Parker Stephen C.
Publication year - 2001
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.2001.tb00876.x
Subject(s) - adsorption , spinel , molecule , oxygen , chemical physics , chemistry , dissociation (chemistry) , materials science , crystallography , chemical engineering , organic chemistry , engineering , metallurgy
Atomistic simulation techniques have been used to model the dissociative adsorption of water onto the low‐index {100}, {110}, and {111} surfaces of spinel MgAl 2 O 4 . The Born model of solids and the shell model for oxygen polarization have been used. The resulting structures and chemical bonding on the clean and hydrated surfaces are described. The calculations show that the dissociative adsorption of water on the low‐index surfaces is generally energetically favorable. For the {110} and {111} orientations, the surfaces cleaved between oxygen layers show high absorption and stability. The calculations also show that, for the {111} orientation, the surfaces may absorb chemically water molecules up to ∼90% coverage and have the highest stability. It is suggested that, during fracture, only partial hydration occurs, leading to cleavage preferentially along the {100} orientation.