Atomic and Electronic Structures on a Mordenite Zeolite

IF 0.5 Q4 NANOSCIENCE & NANOTECHNOLOGY
Shinya Hosokawa, Hitoshi Sato, Yasuhisa Tezuka, Jun-ichi Adachi, Koji Kimura, Koichi Hayashi, Shinji Kohara, Hiroo Tajiri, Kentaro Kobayashi, Akihide Koura, Fuyuki Shimojo
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引用次数: 0

Abstract

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.
丝光沸石的原子和电子结构
采用高能x射线衍射测定了丝光沸石绝缘疏水沸石样品的原子结构,并进行了对分布函数分析。用软x射线发射光谱(SXES)和软x射线吸收光谱(SXAS)分别测量了丝光沸石的价态和导态o2p偏密度(DOSs)。导带o2p轨道的SXAS光谱具有与SiO2晶体相似的特征结构,而丝光沸石则具有前肩结构。通过选择SXAS光谱中的特征能量作为入射光子的能量,得到了SXES光谱,其中一个大峰和三个小峰或肩分别由孤对轨道和成键(σ)分配。应用密度泛函理论对其原子结构和电子态进行了精确测定,结果与实验结果吻合较好。结果表明,o2p部分DOS主要是O- si共价键,Al和Na原子对其贡献较小。通过本研究发现,只有将上述实验和理论研究相结合才能获得复杂沸石的基本性质,这为揭示功能沸石活性位点的来源开辟了可行性。
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来源期刊
E-journal of Surface Science and Nanotechnology
E-journal of Surface Science and Nanotechnology NANOSCIENCE & NANOTECHNOLOGY-
CiteScore
1.10
自引率
14.30%
发文量
47
审稿时长
12 weeks
期刊介绍: Our completely electronic and open-access journal aims at quick and versatile-style publication of research papers on fundamental theory and experiments at frontiers of science and technology relating to surfaces, interfaces, thin films, fine particles, nanowires, nanotubes, and other nanometer-scale structures, and their interdisciplinary areas such as crystal growth, vacuum technology, and so on. It covers their physics, chemistry, biology, materials science, and their applications to advanced technology for computations, communications, memory, catalysis, sensors, biological and medical purposes, energy and environmental problems, and so on.
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