Surface structures and thermodynamics of low-index of rutile, brookite and anatase - A comparative DFT study

Titania surfaces have been studied theoretically and experimentally for many decades due to their photocatalytic properties. In this paper we present a theoretical study where we compare the low-index surfaces of rutile, anatase and brookite in terms of their stability and relaxation. The convergenc...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Applied surface science 2014, Vol.288, p.275-287
Hauptverfasser:	ESCH, Tobit R, GADACZEK, Immanuel, BREDOW, Thomas
Format:	Artikel
Sprache:	eng
Schlagworte:	Anatase Brookite Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Convergence Cross-disciplinary physics: materials science rheology Exact sciences and technology Frequency stability Mathematical analysis Physics Rutile Surface stability Surface structure
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!