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Catalysis by Design

Computationally guided catalysts for targeted reactions.

mysimulator teamUpdated June 2026≈ 3 min read▶ Open the simulation

Approach

Descriptors and scaling relations

Volcano plots and screening

ML surrogates and active learning

жива демонстрація · пов'язана симуляція● LIVE

Example

Example: Ammonia Synthesis Catalyst

Identify descriptors.

Screen and select candidates.

Validate activity/selectivity.

Frequently asked questions

Accuracy?

Benchmark and calibrate DFT/ML.

Supports?

Stability and interfaces.

Poisoning?

Design tolerance and cleanup.

Kinetics?

Microkinetic modeling.

Operando?

Conditions shift surfaces.

Scale-up?

Reactors and mass transfer.

Sustainability?

Abundance and toxicity.

Data?

Datasets and sharing.

Validation?

Iterate with experiments.

Outlook?

Autonomous labs.

Try it live

Everything above runs in your browser — open Reaction-Diffusion and change the parameters while it is running. Nothing is installed, nothing is uploaded, the whole model lives in one tab.

▶ Open Reaction-Diffusion simulation