Project Lead: Q-CTRL
Sector: Clean Energy
Project Summary
This project tackles the challenge of designing high-performance, low-cost catalysts by modelling nitrogen-doped graphene, a potential alternative to expensive precious-metal catalysts used in hydrogen technologies, fuel cells and CO₂ reduction. Current catalyst design requires understanding both large-scale thermodynamic behaviour and complex quantum-scale electronic interactions, which are difficult to simulate classically.
The project uses a two-stage quantum approach. First, Gibbs-QAOA will run on IBM gate-based quantum computers to sample realistic finite-temperature configurations of nitrogen atoms within graphene. Second, Sample-Based Quantum Diagonalization (SQD) will be executed on IBM quantum hardware, enhanced by Fire Opal error-suppression software, to analyse electronic structure and catalytic performance.
Expected outcomes include validated quantum algorithms, benchmark data against classical methods, improved understanding of catalyst behaviour, and a roadmap for applying quantum computing to industrial catalyst design and sustainable energy technologies.
