SQD Active Site Analysis
SQD Active Site Jobs
TiO₂ Active Site Analysis
PENDINGCreated: 10/5/2025, 2:48:04 AM
Water Electrolysis Energy Calculation
OER (SQD Method)
Oxygen Evolution: 2H2O → O2 + 4H+ + 4e-
- O-H bond activation energy
- O-O bond formation kinetics
- Multi-reference correlation effects
Not calculated
HER (SQD Method)
Hydrogen Evolution: 2H+ + 2e- → H2
- H adsorption free energy
- Proton discharge kinetics
- H-H bond formation energy
Not calculated
Support Material (DMET Method)
DMET for electrode support and charge transport:
- Electronic conductivity of support material
- Charge carrier mobility and transport barriers
- Interface resistance between active sites and support
- Bulk electrolyte interaction energies
Not calculated