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Mn_SAC_N2O Collection home page

Calculations for the project on Mn/CeO2-SAC for the oxidation of NH3 to N2O in collaboration with the group of Javier Pérez-Ramírez at ETH Zurich.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-262

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ROOT
- 100
  - nd
    - pris
      - adsorbates
      - surface
    - sac_ads
      - mos2
      - mos4
    - substitutional
      - adsorbates
      - bader
      - hse_sp
      - xps
  - surf_vac
    - inside
    - neighboring
      - mos2
      - mos4
    - pris
      - 2vacs
      - hno
      - no
      - surface
    - substitutional
      - furthest
      - next_row
      - same_row
- 100_4o
  - nd
    - pris
      - initial_mn
      - surface
    - sac_ads
      - mos3
  - surf_vac
    - inside
    - metal_coord
      - vac1
      - vac2
    - neighboring
      - mos3
    - pris
      - surface
- 110
  - nd
    - pris
      - adsorbates
      - surface
    - sac_ads
      - mos2
      - mos3
      - mos3_2
      - mos5
    - substitutional
      - adsorbates
      - bader
      - hse_sp
      - sub
      - vacancy
      - xps
  - surf_vac
    - inside
    - metal_coord
      - mos3
    - neighboring
      - mos2
      - mos3
    - pris
      - 2vacs
      - adsorbates

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