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Goto Y, Seo J, Kumamoto K, et al. Crystal Structure, Electronic Structure, and Photocatalytic Activity of Oxysulfides: La2Ta2ZrS2O8, La2Ta2TiS2O8, and La2Nb2TiS2O8. Inorg Chem. 2016;55(7):3674-9doi: 10.1021/acs.inorgchem.6b00247.
Goto, Y., Seo, J., Kumamoto, K., Hisatomi, T., Mizuguchi, Y., Kamihara, Y., Katayama, M., Minegishi, T., & Domen, K. (2016). Crystal Structure, Electronic Structure, and Photocatalytic Activity of Oxysulfides: La2Ta2ZrS2O8, La2Ta2TiS2O8, and La2Nb2TiS2O8. Inorganic chemistry, 55(7), 3674-9. https://doi.org/10.1021/acs.inorgchem.6b00247
Goto, Yosuke, et al. "Crystal Structure, Electronic Structure, and Photocatalytic Activity of Oxysulfides: La2Ta2ZrS2O8, La2Ta2TiS2O8, and La2Nb2TiS2O8." Inorganic chemistry vol. 55,7 (2016): 3674-9. doi: https://doi.org/10.1021/acs.inorgchem.6b00247
Goto Y, Seo J, Kumamoto K, Hisatomi T, Mizuguchi Y, Kamihara Y, Katayama M, Minegishi T, Domen K. Crystal Structure, Electronic Structure, and Photocatalytic Activity of Oxysulfides: La2Ta2ZrS2O8, La2Ta2TiS2O8, and La2Nb2TiS2O8. Inorg Chem. 2016 Apr 04;55(7):3674-9. doi: 10.1021/acs.inorgchem.6b00247. Epub 2016 Mar 23. PMID: 27008368.
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Inorg Chem. 2016 Apr 04;55(7):3674-9. doi: 10.1021/acs.inorgchem.6b00247. Epub 2016 Mar 23.

Crystal Structure, Electronic Structure, and Photocatalytic Activity of Oxysulfides: La2Ta2ZrS2O8, La2Ta2TiS2O8, and La2Nb2TiS2O8.

Inorganic chemistry

Yosuke Goto, Jeongsuk Seo, Kazunori Kumamoto, Takashi Hisatomi, Yoshikazu Mizuguchi, Yoichi Kamihara, Masao Katayama, Tsutomu Minegishi, Kazunari Domen

Affiliations

  1. Department of Chemical System Engineering, School of Engineering, The University of Tokyo , 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan.
  2. Department of Electrical and Electronic Engineering, Tokyo Metropolitan University , Hachioji 192-0397, Japan.
  3. Department of Applied Physics and Physico-Informatics, Faculty of Science and Technology, Keio University , Yokohama 223-8522, Japan.
  4. JST, PRESTO , 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan.

PMID: 27008368 DOI: 10.1021/acs.inorgchem.6b00247

Abstract

The novel oxysulfides La2Ta2ZrS2O8 (LTZSO), La2Ta2TiS2O8 (LTTSO), and La2Nb2TiS2O8 (LNTSO) were synthesized, and their crystal structures, electronic structures, and photocatalytic activities for water splitting under visible light were investigated. Density functional theory calculations showed that these compounds are direct-band-gap semiconductors. Close to the conduction band minimum, the main contribution to the band structure comes from the d orbitals of Zr or Ti ions, while the region near the valence band maximum is associated with the 3p orbitals of S ions. The absorption-edge wavelength was determined to be 540 nm for LTZSO and 700 nm for LTTSO and LNTSO. An analysis of the crystal structure using synchrotron X-ray diffraction revealed that these compounds contained antisite defects at transition metal ion sites, and these were considered to be the origin of the broad absorption at wavelengths longer than that corresponding to band-gap excitation. LTZSO was revealed to be active in the oxygen evolution reaction from aqueous solution containing a sacrificial electron acceptor under visible-light illumination. This result was supported by the band alignment and flat-band potential determined by photoelectron spectroscopy and Mott-Schottky plots.

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