Project Lead: Qoro
Sector: Materials Science
Project Summary
The project focuses on improving the simulation of ceria, a key material, which is the oxygen storage component, used in three-way catalytic converters that reduce vehicle exhaust emissions. Current modelling approaches based on DFT+U struggle to accurately describe the strongly correlated electronic states associated with oxygen vacancies and cerium reduction, leading to uncertainty in predicting catalyst performance.
The project team, led by Qoro Quantum with Johnson Matthey and the NQCC, will develop a hybrid quantum-classical workflow. The approach combines CP2K and PySCF with Sample-Based Quantum Diagonalisation (SQD) executed primarily on Maestro quantum emulator, with an optional validation run on IBM quantum hardware.
Expected outcomes include a benchmarked quantum-enabled model of ceria defects, comparison against classical correlated methods and DFT+U, a hardware and software requirements analysis, and evidence of whether quantum computing can improve catalyst modelling for cleaner transport, fuel cells, and hydrogen technologies.
