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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-387

This dataset derived results are published in:

Manuscript title: Single atoms of indium on hafnia enable superior CO2-based methanol synthesis

Journal: Nat. Nanotechnol.

DOI: 10.1038/s41565-026-02135-y

View as: Tree List

ROOT
- Ab-inito-molecular-dynamics
  - In(OH)3-m-HfO2
    - In(OH)3-m-HfO2-CH3O
    - In(OH)3-m-HfO2-HCOO
    - In(OH)3-m-HfO2-pristine
    - In(OH)3-m-HfO2-vac
  - In(OH)3-m-ZrO2
    - In(OH)3-m-ZrO2-CH3O
    - In(OH)3-m-ZrO2-HCOO
    - In(OH)3-m-ZrO2-pristine
    - In(OH)3-m-ZrO2-vac
  - In(OH)3-t-ZrO2
    - In(OH)3-t-ZrO2-CH3O
    - In(OH)3-t-ZrO2-HCOO
    - In(OH)3-t-ZrO2-pristine
    - In(OH)3-t-ZrO2-vac
- Ab-inito-thermodynamics
  - In(OH)3-m-HfO2
  - In(OH)3-m-ZrO2
  - In(OH)3-t-ZrO2
- Band-gap-characterization
  - HSE03
  - PBE
  - r2SCAN
- Bulk-supercells
- Ga-models
  - Oxygen-vacancies
    - Ga(OH)3-MO2-slabs
      - Ga(OH)3-HfO2
        
        Adatom
        
        Subsurface
        
        Surface
    - Ga@MO2-slabs
      - Ga@HfO2
        
        Subsurface
        
        Surface
  - Slabs-Ga(OH)3-adsorption
    - HfO2
  - Slabs-Ga-incorporation
    - Subsurface
      - HfO2
    - Surface
      - HfO2
- In-models
  - Bulks-In-incorporation
    - HfO2
    - ZrO2
  - Slabs-In(OH)3-adsorption
    - Dimers
    - HfO2
    - ZrO2
  - Slabs-In-adatom-adsorption
    - HfO2
    - ZrO2
  - Slabs-In-incorporation
    - Subsurface
      - HfO2
      - ZrO2
    - Surface
      - HfO2
      - ZrO2
- Oxygen-vacancies
  - In(OH)3-MO2-slabs
    - In(OH)3-HfO2
      - Adatom
      - Subsurface
      - Surface
    - In(OH)3-ZrO2
      - Adatom
      - Subsurface
      - Surface
  - In@MO2-slabs
    - In@HfO2
      - Subsurface
      - Surface
    - In@ZrO2
      - Subsurface
      - Surface
  - InMOx-bulks
    - InHfOx
    - InZrOx
  - MO2-bulks
    - HfO2
    - ZrO2
  - MO2-slabs
    - HfO2
      - Subsurface
      - Surface
    - ZrO2
      - Subsurface
      - Surface
- Reaction-paths
  - Adsorbed-hydroxylated-species
    - Carbonates
      - In(OH)3-m-HfO2
        
        high-coverage
        
        low-coverage
      - In(OH)3-m-ZrO2
        
        high-coverage
        
        low-coverage
      - In(OH)3-t-ZrO2
        
        high-coverage
        
        low-coverage
    - Gibbs-free-energy-corrections
      - In(OH)3-m-HfO2
      - In(OH)3-m-ZrO2
      - In(OH)3-t-ZrO2
    - Hydroxyls
      - In(OH)3-m-HfO2
        
        high-coverage
        
        low-coverage
      - In(OH)3-m-ZrO2
        
        high-coverage
        
        low-coverage
      - In(OH)3-t-ZrO2
        
        high-coverage
        
        low-coverage
    - In(OH)3-m-HfO2
    - In(OH)3-m-ZrO2
    - In(OH)3-t-ZrO2
  - Incorporated-In
    - In@m-HfO2
    - In@m-ZrO2
    - In@t-ZrO2
- References
- Slabs
  - 2x2-cell
- Vacancies-characterization
  - DOS
  - EPR-structures
- Zn-models
  - Oxygen-vacancies
    - Zn(OH)2-MO2-slabs
      - Zn(OH)2-HfO2
        
        Adatom
        
        Subsurface
        
        Surface
    - Zn@MO₂
      - Zn@HfO₂
        
        Subsurface
        
        Surface
  - Slabs-Zn(OH)2-adsorption
    - HfO2
  - Slabs-Zn-incorporation
    - Subsurface
      - HfO2
    - Surface
      - HfO2

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