# Atomic and Electronic Structures on a Mordenite Zeolite

https://mdr.nims.go.jp/datasets/0013be7f-6e09-4f6d-af92-156c4490005c

## File

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## Id

0013be7f-6e09-4f6d-af92-156c4490005c

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-03-31T22:14:51.487118Z

## Updated at

2024-04-01T07:30:18.298814Z

## Published at

2024-04-01T07:30:18.803703Z

## Doi



## First published url

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

## Date published

2023-09-21

## Recorded date published

2023

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Atomic and Electronic Structures on a Mordenite Zeolite
  title_type: original
  lang: en

## Description

- description: 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.
  description_type: abstract
  lang: und

## Creator

- name: Shinya Hosokawa
  role: author
- name: Hitoshi Sato
  role: author
- name: Yasuhisa Tezuka
  role: author
- name: Jun-ichi Adachi
  role: author
- name: Koji Kimura
  role: author
- name: Koichi Hayashi
  role: author
- name: Shinji Kohara
  role: author
  orcid: https://orcid.org/0000-0001-9596-2680
  organization: National Institute for Materials Science
- name: Hiroo Tajiri
  role: author
- name: Kentaro Kobayashi
  role: author
- name: Akihide Koura
  role: author
- name: Fuyuki Shimojo
  role: author

## Contact agent



## Publisher

organization: Surface Science Society Japan

## Managing organization



## Keyword

- subject: zeolite
  schema: not_defined
- subject: structure
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: e-Journal of Surface Science and Nanotechnology
  issn: '13480391'
  volume: '22'
  issue: '1'
  start_page: 25
  end_page: 31
  article_number: 2023-063

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## Specimen



## Chemical composition



## Structure for specimen



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## Fileset

- id: b808c6c2-836b-4cf6-b216-63c5e73fcc5e
  filename: Atomic and Electronic Structures on a Mordenite Zeolite.pdf
  content_type: application/pdf
  size: 1590964
  md5: 75c00e118c67340e0e6ec327bea4d5a1

## Thumbnail

fileset_id: b808c6c2-836b-4cf6-b216-63c5e73fcc5e
filename: Atomic and Electronic Structures on a Mordenite Zeolite.pdf