Metal-Organic Framework (MOF) for Carbon Capture Database

Structure and electronic properties from DFT calculations

Metal organic framework (MOF) is a class of porous materials with high potential for gas adsorption applications, in particular, for carbon capture technology. Many MOFs have been synthesized in the experiment, and collected in databases. However, due to the complexity of their structures-properties relationship, MOF understanding is not always straightforward in general cases.

In this database, we provide the curated set of MOF structures for CO₂ adsorption, including charges data calculated from density functional theory (DFT) in both DDEC and REPEAT scheme. Together with the structures, the density of states (DOS) calculated from DFT are also provided. The thermodynamics of the adsorption in this database are calculated from the grand canonical Monte Carlo (GCMC) simulations using classical force field methods. The configurations from the GCMC were averaged, providing the insight of the adsorption site.

With this platform, the education for MOF study can be more accessible and interactive, which can be used for both undergraduate and graduate students.

Metal-Organic Framework (MOF) for Carbon Capture Database

This database contains metal organic frameworks (MOFs) collected from various sources, targeted toward applications in gas storage and separation, in particaular for carbon capture. The common names, CSD Refcodes, and crystal structures (CIF files) are provided for each MOF. Here, we provide the orginal CIF files collected from the Cambridge Structural Database (CSD) and the cleaned CIF files after removing solvent molecules.

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This database is dveloped by Nanoscale simulation team at the national nanotechnology center (NANOTEC), National Science and Technology Development Agency (NSTDA), Thailand.

MOF properties table
Range filter column
28 1344
28 1344

Showing 100 of 100 rows from properties.csv | columns: 13 | Number of Atoms: 28 to 1344

database/properties.csv

MOF selection from database
Color Mode
Structure Source

Loaded Zn-MOF-74 (ORIVOC) from source ddec. Atoms: 162 | Formula: C72H18O54Zn18 | Color mode: normal

Electronic Structure of selected MOF
Orbitals
DOS Axis Orientation

Loaded DOS for Zn-MOF-74 (ORIVOC) | atoms(total): 81 | energy points: 3000 | orbitals(total): 9 | selected types: C,H,O,Zn | selected orbitals: d | orientation: Energy on x-axis
{
  • "path": "/tmp/gradio/tmpb7j2dodw.pdb",
  • "url": "http://0.0.0.0:7860/gradio_api/file=/tmp/gradio/tmpb7j2dodw.pdb",
  • "size": 39444,
  • "orig_name": "tmpb7j2dodw.pdb",
  • "mime_type": null,
  • "is_stream": false,
  • "meta": {
    • "_type": "gradio.FileData"
    }
}
ORIVOC_ddec .cif 16.0 KB ⇣

Prepared CIF download for ORIVOC from source ddec (atoms: 162).
Show computational details for DFT calculations (INCAR for VASP)
#Global Parameters
SYSTEM  = MOF
PREC    = Accurate
ENCUT   = 500
NWRITE  = 2
ISTART  = 0
ICHARG  = 2
LWAVE   = F
LCHARG  = T
LAECHG  = T
LVHAR   = T
ISYM    = 2
LREAL   = Auto
LORBIT  = 11
NEDOS   = 3000


#Ionic Relaxation
NSW     = 0
EDIFF   =  1E-6
EDIFFG  = -1E-2
IBRION  = -1
ISIF    = 2
ALGO    = Fast
POTIM   = 0.1
NCORE   = 4


#Electronic Relaxation
ISMEAR  = 0
SIGMA   = 0.1
ISPIN   = 2
IVDW    = 11
NELM    = 120
KSPACING = 0.5
KGAMMA   = .TRUE.
AMIX    = 0.2
BMIX    = 1e-05
AMIX_MAG = 0.8
BMIX_MAG = 1e-05

Gas adsorption properties from GCMC simulations

The grand canonical Monte Carlo (GCMC) simulation is a powerful method for gas adsorption study, providing the adsorption isotherm. Although, the results are replied on the selection of the force field and charge methods, the results from GCMC can be interpreted as a good baseline for gas adsorption thermodynamics prediction in MOFs. Moreover, the information from the sampled configurations can be averaged to provide the dominated adsorption site and characteristics, providing the useful information for MOF understanding and design.

In this database, we are not providing only the CO2 adsorption isotherm, but we also provide the CH4 and N2 adsorption isotherm together. The selectivity base on IAST can be estimated from those basis single-component isotherm.

GCMC Isotherm Visualization
Gas Components
Uptake Unit
X-axis Scale

Loaded isotherms for Zn-MOF-74 (ORIVOC) | traces: CO2 (51 pts), N2 (51 pts), CH4 (51 pts) | x: Pressure (Pa) (log) | y: Uptake (mol/kg-framework)

Adsorption Site Visualization
Overlay Gas Components

Loaded adsorption-site overlay for Zn-MOF-74 (ORIVOC) with framework from source ddec. Base atoms: 162 | Total atoms shown: 558 | Adsorbate layer: CO2 (396 atoms) | Color mode: normal
{
  • "path": "/tmp/gradio/tmpw62mu_e4.pdb",
  • "url": "http://0.0.0.0:7860/gradio_api/file=/tmp/gradio/tmpw62mu_e4.pdb",
  • "size": 135672,
  • "orig_name": "tmpw62mu_e4.pdb",
  • "mime_type": null,
  • "is_stream": false,
  • "meta": {
    • "_type": "gradio.FileData"
    }
}
Show computational details for GCMC calculations (RASPA)
[CO2]
{
  "SimulationType" : "MonteCarlo",
  "NumberOfCycles" : 50000,
  "NumberOfInitializationCycles" : 50000,
  "NumberOfEquilibrationCycles" : 50000,
  "PrintEvery" : 1000,
  

  "Systems" : 
  [
    {
      "Type" : "Framework",
      "Name" : "ORIVOCcharge-ddec.cif",
      "HeliumVoidFraction" : 0.1,
      "NumberOfUnitCells" : [1, 1, 4],
      "ExternalTemperature" : 298.0,
      "CutOffVDW" : 12.8,
      "ExternalPressure": 10e5,
      "UseChargesFrom" : "CIF_File",
      "ChargeMethod" : "Ewald",
      "OutputPDBMovie" : true,
      "SampleMovieEvery" : 10
    }
  ],


  "Components" : 
  [ 
    {
      "Name" : "CO2",
      "TranslationProbability" : 0.5,
      "RotationProbability" : 0.5,
      "ReinsertionProbability" : 0.5,
      "SwapProbability" : 1.0,
      "WidomProbability" : 1.0,
      "CreateNumberOfMolecules" : 0
    }
  ]
}

Selectivity from IAST

Ideal Adsorbed Solution Theory (IAST) is a thermodynamic framework for predicting the adsorption behavior of multi-component gas or liquid mixtures using the single-component (pure) adsorption isotherms.The basic assumption of IAST is that (1) the adsorbed acts as a perfect mixture where the enthalpy mixing is zero,(2) thermodynamic properties and the structure of the adsorbent remain unaffected during adsorption
Selectivity Pair

Loaded loading comparison for Zn-MOF-74 (ORIVOC) | pair: CO2/CH4 | points: 20 | traces: loading_CO2, loading_CH4 vs y_CO2