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https://github.com/battmodels/trilayer_stacked

Generating DOS and MHC-DOS rates for ABA and ABC stacked trilayer graphene

https://github.com/battmodels/trilayer_stacked

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Generating DOS and MHC-DOS rates for ABA and ABC stacked trilayer graphene

Basic Info
  • Host: GitHub
  • Owner: BattModels
  • Language: MATLAB
  • Default Branch: master
  • Size: 2.53 MB
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Created about 2 years ago · Last pushed about 2 years ago
Metadata Files
Readme

README.md

trilayer_stacked : Momentum-space Continuum Calculation of DOS and MHC-DOS Kinetic Rates in Stacked Trilayer Graphene

Calculation density of states for ABA/ABC stacked trilayer graphene using a low-energy momentum space model (or Fourier transformed tight-binding model). The DOS files are used as input to the MHC-DOS model for charge transfer rates with redox couple (Ruthenium Hexamine). For rate model see the Julia-based ElectrochemicalKinetics.jl package.

Contact

Dr. Stephen Carr : stephen_carr1@brown.edu

Mohammad Babar : mdbabar@umich.edu

Code descriptions

Main file descriptions are as follows, other files are either output or supporting function files.

  1. trilayer_stacking_band_calc.m generates DOS files for ABA or ABC stacking using tight binding. named ABC_dos.mat or ABA_dos.mat. Description of input arguments can be found at the beginning of the file.

  2. script.jl main Julia calculation script that outputs .mat file with oxidation (kox) and reduction rates (kred) for specified parameters $A$ , $\lambda$ and $\eta$.

where $\lambda$ = reorganization energy (eV), $\eta$ = applied overpotential (V) and $A$ = proportionality constant for MHC-DOS theory. Other input parameters:

i. C_dl : EDL capacitance (F)

ii. V_dl : EDL voltage (V)

iii. C_q : Quantum capacitance (F)

iv. V_q : Quantum capacitance voltage (V)

v. Vq_min / Vq_max : Min/Max range of Quantum capacitance voltage for interpolation (Eq. 3 in paper)

vi. kT : Thermal energy to temperature setting (0.26 eV at 300 K)

vii. ef : Fermi energy of the electrode

Run Julia scripts using:

```

julia script.jl ```

The output prints the rates, e.g. for Ruthenium Hexamine (default parameters in script.jl)

ABA k_ox 2.6323040539732973e-5 k_red 2.6323040539732787e-5 ABC k_ox 2.77951068679322e-5 k_red 2.7795106867932337e-5

Here LHS and RHS rates are equal as η = 0.0 (no driving force).

Owner

  • Name: BatteryModels
  • Login: BattModels
  • Kind: organization
  • Email: venkvis@cmu.edu

This will consist of first-principles, multi-physics battery and electric mobility models developed in group of V. Viswanathan at Carnegie Mellon.

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