OER activity screening
Rank candidates by oxygen-evolution activity without setting up a single calculation.
The problem
Computing an OER descriptor properly means building a slab at the right facet and termination, placing OH*, O* and OOH* adsorbates at sensible coverage, relaxing everything, and converting binding energies into an overpotential estimate. It is several days of expert work per composition, and the expertise is the scarce part.
How it works
- Give a composition or upload a structure. Known structures are matched automatically.
- A machine-learned interatomic potential relaxes the bulk and generates the surface slab using defaults chosen for acidic OER.
- OH*, O* and OOH* adsorption energies are computed across candidate sites.
- Binding energies are converted into a thermodynamic overpotential descriptor, with uncertainty.
Minutes, not days
A screening run returns while you are still looking at the page.
Uncertainty on every value
No bare point estimates. A number without a band is not useful for triage.
Sensible defaults, expert overrides
Facet, termination and coverage are chosen for you, and editable if you disagree.
Questions
Is this a replacement for DFT?
No. It is a screening layer that tells you which few candidates deserve converged DFT or a lab slot. Treat it as triage, not as a final number.
Which descriptor do you use?
The standard thermodynamic OER descriptor built from the difference between O* and OH* binding, reported alongside the underlying adsorption energies so you can check the derivation.
What if my composition is unusual?
If it falls outside the validated domain the run is refused with an explanation rather than returning a number we cannot defend.
Related
Acidic stability
Activity is easy to find. Surviving acidic OER is the hard part.
Cost-per-kilogram closure
The number that decides whether a candidate is worth making.
Substitution series
One parent structure, a substitution rule, and the whole space comes back ranked.
Try it on your own chemistry
Early access includes free credits. The LCOH calculator is free and needs no account.