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Titolo:
Electronic structure of layered tantalates photocatalysts, RbLnTa(2)O(7) (Ln=La, Pr, Nd, and Sm)
Autore:
Machida, M; Yabunaka, J; Kijima, T; Matsushima, S; Arai, M;
Indirizzi:
Miyazaki Univ, Fac Engn, Dept Appl Chem, Miyazaki 8892192, Japan Miyazaki Univ Miyazaki Japan 8892192 Appl Chem, Miyazaki 8892192, Japan Kitakyasha Natl Coll Technol, Kitakyushu, Fukuoka 8020985, Japan Kitakyasha Natl Coll Technol Kitakyushu Fukuoka Japan 8020985 0985, Japan Natl Inst Res Inorgan Mat, Tsukuba, Ibaraki 3050044, Japan Natl Inst Res Inorgan Mat Tsukuba Ibaraki Japan 3050044 ki 3050044, Japan
Titolo Testata:
INTERNATIONAL JOURNAL OF INORGANIC MATERIALS
fascicolo: 6, volume: 3, anno: 2001,
pagine: 545 - 550
SICI:
1466-6049(200109)3:6<545:ESOLTP>2.0.ZU;2-X
Fonte:
ISI
Lingua:
ENG
Soggetto:
PLANE-WAVE METHOD; WATER; DECOMPOSITION; OXIDE; CATALYST; SURFACES; H-2; O-2;
Keywords:
layered perovskite; tantalate; photocatalyst; band structure; water splitting;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
24
Recensione:
Indirizzi per estratti:
Indirizzo: Machida, M Miyazaki Univ, Fac Engn, Dept Appl Chem, Gakuenkibanadai Nishi,Miyazaki 8892192, Japan Miyazaki Univ Gakuenkibanadai Nishi Miyazaki Japan 8892192 pan
Citazione:
M. Machida et al., "Electronic structure of layered tantalates photocatalysts, RbLnTa(2)O(7) (Ln=La, Pr, Nd, and Sm)", INT J INORG, 3(6), 2001, pp. 545-550

Abstract

The correlation of electronic structure with photocatalytic properties of layered perovskite tantalates, RbLnTa(2)O(7) (Ln=La, Pr, Nd, and Sm), containing the partly-occupied Ln4f shell is studied by means of valence band photoemission (XPS) measurement and first-principles calculations of the bandstructure based on the all-electron full-potential linear augmented plane-wave (FLAPW) method. The unoccupied La4f level is located on the bottom of the conduction band, whereas the partially occupied 4f levels become lowered with an increase of 4f electrons down to the position above the valence band edge (Ln=Pr) and finally fall into the valence band mainly comprised ofO2p orbitals (Ln=Nd and Sm). It was suggested that unoccupied as well as occupied 4f orbitals are not completely localized but partly contribute to the hybridization with O2p and Ta5d orbitals. The different photocatalytic activity of the present system for the overall water splitting is closely related to the degree of the Ln-O-Ta hybridization, which affect not only thepositions, of the conduction band and valence band edges, but also the density of states (DOS) distribution in both bands. (C) 2001 Elsevier Science Ltd. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 20/09/20 alle ore 01:07:19