Atomistic simulation of adsorption of water on three-, four- and five-coordinated surface sites of magnesium oxide

1996 ◽  
Vol 92 (12) ◽  
pp. 2081 ◽  
Author(s):  
Nora H. de Leeuw ◽  
Graeme W. Watson ◽  
Stephen C. Parker
Keyword(s):  
Magnesium Oxide ◽  
Atomistic Simulation ◽  
Surface Sites ◽  
Adsorption Of Water

Atomistic Simulation of the Dissociative Adsorption of Water on Calcite Surfaces

2003 ◽  
Vol 107 (31) ◽  
pp. 7676-7682 ◽  
Author(s):  
Sebastien Kerisit ◽  
Stephen C. Parker ◽  
John H. Harding
Keyword(s):  
Atomistic Simulation ◽  
Dissociative Adsorption ◽  
Adsorption Of Water

Acido-basic properties of specific surface sites of magnesium oxide

1991 ◽  
Vol 251-252 ◽  
pp. 1081-1085 ◽  
Author(s):  
Sophie Russo ◽  
Claudine Noguera
Keyword(s):  
Specific Surface ◽  
Magnesium Oxide ◽  
Basic Properties ◽  
Surface Sites

Atomistic Simulation of the Surface Carbonation of Calcium and Magnesium Oxide Surfaces

2009 ◽  
Vol 113 (19) ◽  
pp. 8320-8328 ◽  
Author(s):  
Jeremy P. Allen ◽  
Stephen C. Parker ◽  
David W. Price
Keyword(s):  
Magnesium Oxide ◽  
Atomistic Simulation ◽  
Oxide Surfaces ◽  
Calcium And Magnesium

scholarly journals Atomistic simulation of CeO2 surface hydroxylation: implications for glass polishing

2008 ◽  
Vol 43 (12) ◽  
pp. 4157-4162 ◽  
Author(s):  
Christopher R. Stanek ◽  
Averyl H. H. Tan ◽  
Scott L. Owens ◽  
Robin W. Grimes
Keyword(s):  
Atomistic Simulation ◽  
Morphological Changes ◽  
Dissociative Adsorption ◽  
Atomistic Simulations ◽  
Surface Energies ◽  
Simulation Techniques ◽  
Surface Configuration ◽  
Adsorption Of Water ◽  
Surface Hydroxylation ◽  
Glass Polishing

AbstractAtomistic simulation techniques have been used to investigate the dissociative adsorption of water on the (110), (111), and (100) low index surfaces of CeO2, as well as a so-called “trench” surface configuration. Several different coverages of water have been considered to better understand how the hydroxylation process progresses. Hydroxylation energies and surface energies of CeO2 calculated via atomistic simulations are compared to similar results for other fluorite oxides. Finally, the modification of CeO2 crystallite morphology in the presence of water is predicted from the changes in surface energy and the implications of these morphological changes for glass polishing are discussed.

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