Grand-Canonical Nudged Elastic Band
Approach to run grand-canonical DFT calculations of transition states to obtain activation barriers as a function of applied bias at a solvated surface interface. Useful for obtaining reaction kinetics of electrocatalysts.
Dependencies:
- JDFTx: https://jdftx.org/CompilingBasic.html
- Python 3
- ASE: https://wiki.fysik.dtu.dk/ase/install.html
Setup:
- Clone Github Repo to computer
- Setup & source .jdftx.bashrc in home directory based on TEMPLATE.jdftx.bashrc
- Add GBRV_v1.5/ folder to jdftx/pseudopotentials/ (provided in pseudos)
- Follow tutorials to run molecule calculations
- Follow tutorial to run bulk Au calculation
- Follow tutorial to run solvated / biased Au(111) surface calculation
- Follow tutorials to run solvated / biased Au(111) + CO adsorbate calculations
- Follow GCNEB tutorial starting from converged initial and final state calculations (step 7)
- Study electrochemical systems with state-of-the-art methods and power level > 9000
If you use these scripts in your own work, please cite:
https://pubs.acs.org/doi/full/10.1021/jacs.2c03661
Singstock, N.; Musgrave, C. How the Bio-Inspired Fe2Mo6S8 Chevrel Breaks Electrocatalytic Nitrogen Reduction Scaling Relations. JACS. 2022.