This repository contains computational supporting information for the Chemical Science paper "Implementing Tetraperoxovanadates as Direct Air Carbon Capture Materials."
cluster_model/
│
├── K3VO5CO3_decomposition ## .xyz geometries for the two-step decomposition mechanism of the
│ ├── CO2.xyz # product K3VO5CO3 used to make Figure S14
│ ├── K3VO2O22.xyz
│ ├── K3VO4.xyz
│ ├── K3VO5CO3.xyz
│ └── O2.xyz
│
├── K3VO8_carbon_capture ## .xyz geometries with Gibbs free energies in Ha in the comment
│ ├── CO2.xyz # lines used to make Figure 6b and S11
│ ├── K3VO2CO32.xyz
│ ├── K3VO5CO3.xyz
│ ├── K3VO8.xyz
│ ├── O2.xyz
│ ├── int1.xyz
│ ├── int2.xyz
│ ├── int3.xyz
│ ├── int4.xyz
│ ├── int5.xyz
│ ├── ts1.xyz
│ ├── ts2.xyz
│ ├── ts3.xyz
│ └── ts4.xyz
│
├── K3VO8_carbon_capture_triplet ## Similarly named .xyz geometries with Gibbs free energies
│ # in Ha in the comment lines used to make Figure S44.
│
└── gaussian_inputs ## Two sample .com input files used for DFT geometry optimizations
├── opt_gs.com # and transition states performed in Gaussian 16 Rev A.031
└── opt_ts.com # using CAM-B3LYP/6-31+G*/LANL2DZ
3 directories, 32 files
solid_state/
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├── K_based_structures ## .cell files used for phonons, free energy, and relative
│ ├── A3VO2CO32 # stability calculations (Figure 3A, 3C, 6C)
│ ├── A3VO5CO3
│ └── A3VO8
│
├── castep_inputs ## Two .param input files with parameters for performing phonon
│ ├── optimization.param # calculations and unit-cell optimizations in CASTEP 20.112
│ └── phonon.param # with a 2x2x2 k-grid and 850 eV cutoff with NCPs
│
├── free_molecules ## .cell files of CO2, O2, and H2O used for the electronic
│ ├── CO2.cell # component of the solid-state reaction Free energy (the
│ ├── H2O.cell # thermal correction was taken from the above-mentioned
│ └── O2.cell # Gaussian calculations only for these three species)
│
├── materials_proj ## various structures taken from the Materials Project used for
│ ├── A2CO3 # phonons and free energy calculations (Figure 3A, 3C, 6C)
│ ├── A3VO4
│ ├── AHCO3
│ ├── AOH
│ └── AVO3
│
└── real_reactants # DFT-optimized structures of Rb3VO8_1(H2O)_2(H2O2) and
├── Cs3VO8_3H2O.cell # Cs3VO8_3(H2O) based on the experimental .cif files
└── Rb3VO8_1H2O_2H2O2.cell
13 directories, 31 files
Corresponding Author: May Nyman, [email protected]
GitHub repository maintained by Tim J. Zuehlsdorff, [email protected]