flash-jaehyun / my_projects

my_projects

1. KRICT_ML

: Photoelectrochemical water oxidation reaction for highly active and selective H₂O₂ generation

Target data

• Bulk models : ~1,000
• Surface models : ~3,000

Target materials

• Perovskite oxides : ABO3
• Layered transition metal (oxy)(hydro)oxides : MOOH, LDH, LTMO
• Transition metal oxides : MO, MO2, M2O3

Target properties

• Bulk data : formation enthalpy, band gap, magnetic property, volume
• Surface data : surface energy, adsorption energy (OOH*, O*, OH*) -> faradaic efficiency, thermodynamic overpotentials

- Workflow for DFT calculations

1) Bulk modeling (from MP or directly)

2) Bulk model analysis (bandgap, DH_f, magnetization, lattice ..)

3) Slab modeling (most stable or representatively active surface)

4) Adsorbate modeling (OOH*, O* OH*)

5) Adsorbate analysis : calculation of adsorption free energies -> volcanos(2e-,4e-) for h_TD, f(%)

6) ML-based design of active, selective catalyst using our constructed databse (matminer, automatminer)

2. Zwitterionic

: zwitterionic COF as solid electrolyte

• construction of PES (vertical, lateral shift)
• band structure, dos, etc..

3. scripts

: useful scripts for analyzing VASP results or any other perl scripts