Energetics and Lateral Effects of CH2ClF Adsorbed on Anatase TiO2 (101) Surface

The adsorbate–substrate interaction between chlorofluoromethane and anatase TiO2 (101) surface has been simulated at DFT/B3LYP level, according to a previous obtained structure involving an acid–base interaction between the Cl atom and one 5-fold coordinated Ti ion and an H-bond between one H atom a...

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Veröffentlicht in:	Journal of physical chemistry. C 2011-12, Vol.115 (48), p.23908-23912
Hauptverfasser:	Scaranto, Jessica, Giorgianni, Santi
Format:	Artikel
Sprache:	eng
Schlagworte:	C: Surfaces, Interfaces, Catalysis
Online-Zugang:	Volltext
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