Revisiting Acido-basicity of the MgO Surface by Periodic Density Functional Theory Calculations:  Role of Surface Topology and Ion Coordination on Water Dissociation

Low-coordinated (LC) ions at the MgO surface (noted Mg2+ LC and O2- LC with L = 1−5), located on monatomic and diatomic steps, corners, step divacancies, and kinks, have been modeled thanks to periodic density functional theory (DFT) calculations (VASP). Ions of lowest coordination induce the strong...

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Veröffentlicht in:	The journal of physical chemistry. B 2006-08, Vol.110 (32), p.15878-15886
Hauptverfasser:	Chizallet, Céline, Costentin, Guylène, Che, Michel, Delbecq, Françoise, Sautet, Philippe
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis Chemical Sciences
Online-Zugang:	Volltext
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