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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-385

This dataset derived results are published in:

Manuscript title: Efficient and Stable Hydrogen Evolution from HI Splitting Using a Robust 2D Tin-Iodide Perovskite

DOI: 10.1021/acs.jpcc.5c07925

View as: Tree List

ROOT
- Bulk+Functionals
  - PBE-nosoc
  - PBE-soc
- Defects_222
  - +2Ii
  - 2Ii_out
    - I2
    - vsn
      - H2O
      - H2O_OH
      - OH
  - Ii1
    - Ii1_+1
    - Ii1_+2
    - Ii1__1
    - Ii1__2
  - Ii2
    - Ii2_+1
    - Ii2_+2
    - Ii2__1
    - Ii2__2
  - defect_222
    - def_2Ii
    - def_2Ii_2
    - def_Ii1
    - def_Ii2
    - def_sni1
    - def_sni2
    - def_vI1
    - def_vI2
    - def_vpea
    - def_vsn
    - surf
  - sni1
    - Snin1_+1
    - Snin1_+2
    - Snin1__1
    - Snin1__2
  - sni2
    - Snin2_+1
    - Snin2_+2
    - Snin2__1
    - Snin2__2
  - surf
  - test2
  - vI1
    - V_I1+1
    - V_I1+2
    - V_I1_1
    - V_I1_2
  - vI2
    - V_I2_+1
    - V_I2_+2
    - V_I2__1
    - V_I2__2
  - vpea
    - V_PEA_+1
    - V_PEA__1
  - vsn
    - V_Sn+1
    - V_Sn+2
    - V_Sn_1
    - V_Sn_2
    - vsn_vpea
- bulk
  - 4fpsi_bulk
  - bulk_222
  - epslion
  - hse
  - nosoc
    - old
  - relax
  - scf
  - soc
  - supercell_211
    - old
  - unitcell
    - band
- chem_pot
  - H2O
  - HI
  - I2
    - scan
  - PEA
    - scan
  - PEAI
    - scan
  - Sn
    - scan
  - SnF
    - Sn3F8
    - SnF2
    - SnF4
  - SnI2
    - scan
  - SnI2_tetra
  - SnI4
    - scan
  - SnI4_sg205
  - SnO2
- scan
  - chem_pot_scan
    - H2O
    - HI
    - I2
    - PEA
    - PEAI
    - Sn
    - SnI2
    - SnI4
    - chem_pot
      - H2O
      - HI
      - I2
      - PEA
      - PEAI
      - Sn
      - SnI2
      - SnI4
  - surf
- termination
  - 04
    - zpe2_calculation
    - zpe_calculation
  - A1_term
    - Clean
    - H2
      - SCF
    - H2O
      - SCF
    - M
      - HSE
    - MH
      - ZPE
    - MH2O
      - ZPE
    - MOH_H
      - ZPE
    - clean
    - hads
  - A2_term
    - Clean
    - H2
      - SCF
    - H2O
      - SCF
    - H_ads
    - M
      - HSE
    - MH
      - ZPE
    - MH2O
      - ZPE
    - MOH_H
      - ZPE
    - clean
  - A_term
    - Clean
    - H2
      - SCF
    - H2O
      - SCF
    - H_DOWN
    - H_UP
    - M
      - HSE
        
        cpu
    - MH
      - ZPE
    - MH2O
    - MOH_H
    - clean
  - I_term
    - H2
      - SCF
    - H2O
      - SCF
    - M
      - HSE
    - MH
      - ZPE
    - MH2O
      - ZPE
    - MO2
      - ZPE
    - MOH_H
      - ZPE
    - MvI
    - clean
    - hads
  - Sn_term
    - Clean
    - H2
      - SCF
    - H2O
      - SCF
    - H_I_diss
    - H_ads
      - bridge_I
      - bridge_ISn
      - hollow
      - top_I
    - M
      - HSE
      - pathways
        
        I2O
        
        I2_adj
        
        solv
        
        Sn_tem
        
        solv
        
        _O2
    - MH
      - ZPE
    - MH2O
      - ZPE
    - MO2
      - ZPE
    - MOH
    - MOH_H
      - ZPE
    - MO_O
      - ZPE
    - clean

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