# First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface

https://mdr.nims.go.jp/datasets/e6311a1d-f6a2-4c61-9ffa-7125ace8dced

## File

- [1-s2.0-S0169433222035930-main.pdf](https://mdr.nims.go.jp/filesets/088ca923-6154-42de-94c9-b43197d479a6/download) ([Detail](https://mdr.nims.go.jp/filesets/088ca923-6154-42de-94c9-b43197d479a6.md))

## Id

e6311a1d-f6a2-4c61-9ffa-7125ace8dced

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2023-01-28T09:03:26.943312Z

## Updated at

2024-01-05T13:13:50.484364Z

## Published at

2023-02-01T03:34:31.134881Z

## Doi



## First published url

https://doi.org/10.1016/j.apsusc.2022.156065

## Date published

2022-12-17

## Recorded date published

2023-3

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel
    surface
  title_type: original
  lang: en

## Description

- description: MgM2O4 (M = Mn, Fe, Co) spinels, which transform into rock-salt phases
    on Mg incorporation, are attractive cathode materials for future Mg battery applications.
    In this study, we investigated the energetics and reconstruction of MgM2O4 (M
    = Mn, Fe, Co) spinel surfaces using first-principles calculations. We found that
    the MgM2O4 spinels stabilized when the Mg atoms in the topmost layer occupied
    the rock-salt-like sites. With an increase in the number of Mg atoms, the rock
    saltphase preferentially grew on the spinel surface rather than in the bulk. These
    features agree well with the core–shell growth of the rock-salt phase observed
    by recent aberration-corrected scanning transmission electron microscopy measurements.
  description_type: abstract
  lang: eng

## Creator

- name: Tomoaki Kaneko
  role: author
  orcid: https://orcid.org/0000-0002-5296-7403
  organization: National Institute for Materials Science (NIMS)
  department: Research and Services Division of Materials Data and Integrated System
    (MaDIS)
- name: Yui Fujihara
  role: author
  orcid: https://orcid.org/0000-0002-4842-5740
  organization: Tohoku university
  department: Institute of Multidisciplinary Research for Advanced Materials
- name: Hiroaki Kobayashi
  role: author
  orcid: https://orcid.org/0000-0001-6705-9515
  organization: Tohoku university
  department: Institute of Multidisciplinary Research for Advanced Materials
- name: Keitaro Sodeyama
  role: author
  orcid: https://orcid.org/0000-0002-9228-0729
  organization: National Institute for Materials Science (NIMS)
  department: Research and Services Division of Materials Data and Integrated System
    (MaDIS)

## Contact agent



## Publisher

organization: Elsevier

## Managing organization



## Keyword

- subject: Mg-battery
  schema: not_defined
- subject: Cathode
  schema: not_defined
- subject: Spinel Surface
  schema: not_defined
- subject: Surface reconstruction
  schema: not_defined
- subject: First-principles calculations
  schema: not_defined

## Rights

- description: Creative Commons BY Attribution 4.0 International
  identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: APPLIED SURFACE SCIENCE
  issn: '18735584'
  volume: '613'
  start_page: 156065
  end_page: 156065

## Conference



## Related item



## Funding

- identifier: ALCA-SPRING Grant Nos. JPMJAL1301
  funder_name: JST
  description: 次世代蓄電池 Li金属界面でのSEI形成含む反応シミュレーション

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method

- description: geometry optimization
  category_vocabulary: https://matvoc.nims.go.jp/entity/Q405

## Energy level/transition state

- category_vocabulary: https://matvoc.nims.go.jp/entity/Q302

## Software

- name: Quantum espresso

## Custom property



## Fileset

- id: '088ca923-6154-42de-94c9-b43197d479a6'
  filename: 1-s2.0-S0169433222035930-main.pdf
  content_type: application/pdf
  size: 1920413
  md5: 95b60c3f2268e9327953f43aabf537a5

## Thumbnail

fileset_id: '088ca923-6154-42de-94c9-b43197d479a6'
filename: 1-s2.0-S0169433222035930-main.pdf