Theoretical investigation of 1,3-butanediol adsorption on an oxygen-defected CeO2(111) surface

The adsorption of 1,3-butanediol on an oxygen-defect site of a CeO2 (111) surface was investigated with density functional theory (DFT) and paired interacting orbital (PIO) calculations in connection with the investigation of a CeO2 (111) stoichiometric surface. At the oxygen-defect site, two adsorp...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of catalysis 2006-04, Vol.239 (1), p.13-22
Hauptverfasser:	ICHIKAWA, Naoki, SATO, Satoshi, TAKAHASHI, Ryoji, SODESAWA, Toshiaki, FUJITA, Harunori, ATOGUCHI, Takashi, SHIGA, Akinobu
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis Chemistry Exact sciences and technology General and physical chemistry Surface physical chemistry Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!