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Atomic structures of an insulating and hydrophobic zeolite sample of mordenite were measured by high-energy X-ray diffraction, and a pair distribution function analysis was carried out. Valence- and conduction-band O 2p partial densities of states (DOSs) in a mordenite were measured by soft X-ray emission and absorption spectroscopies (SXES and SXAS), respectively. The SXAS spectrum for the conduction band O 2p orbital has characteristic structures like that of crystalline SiO2, while pre-shoulders are observed in mordenite. By choosing characteristic energies in the SXAS spectrum for the incident photon energies, SXES spectra were obtained, in which a large peak and three small peaks or shoulders can be assigned by a lone pair orbital and bonding (σ) ones, respectively. A density functional theory was applied to determine the exact atomic structures and electronic states, and they are in good agreement with the corresponding experiments. It is concluded that the O 2p partial DOS is mainly O-Si covalent bonds, and the Al and Na atoms have minor contributions for them. From this study, it was found that the fundamental properties of complex zeolites can only be obtained in combination of experimental and theoretical investigations as mentioned above, which can open feasibilities to uncover the origin of active sites in functional zeolites.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

キーワード: zeolite, structure

刊行年月日: 2023-09-21

出版者: Surface Science Society Japan

掲載誌:

• e-Journal of Surface Science and Nanotechnology (ISSN: 13480391) vol. 22 issue. 1 p. 25-31 2023-063

研究助成金:

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.1380/ejssnt.2023-063

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更新時刻: 2024-04-01 16:30:18 +0900

MDRでの公開時刻: 2024-04-01 16:30:18 +0900