The Modification of Anatase TiO2 (001) Surface by N or S Atom: A DFT Investigation

Autor:	Xia Wang, Zong Bao Li
Rok vydání:	2014
Předmět:	Crystallography Anatase Materials science Adsorption Band gap Atom Inorganic chemistry Doping General Engineering First principle Density functional theory Electronic band structure
Zdroj:	Advanced Materials Research. :588-592
ISSN:	1662-8985
DOI:	10.4028/www.scientific.net/amr.941-944.588
Popis:	The electronic of S-doped and N-doped anatase TiO2(001) surfaces were investigated using the density functional theory (DFT). Substitutional and interstitial configurations of N and S atoms doped in anatase TiO2(001) surface and sub-surface at different sites were considered and all the formation energies were obtained. The perfect strutures of atoms doping were obstained by formation energies comparisions. The electronic structures of the results indicated that the elemental doping has much more efficient and stable photocatalyst than the pristine one, which narrowed the band gap of TiO2and improved its visible-light response activity.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::73e283073cbc4c41edff9928b13a8464 https://doi.org/10.4028/www.scientific.net/amr.941-944.588 Zobrazit plný text záznamu