Quantum computing is poised to change that. By simulating catalytic reactions at the atomic level, quantum algorithms offer deep insights into the fundamental mechanisms that govern reactivity, selectivity, and efficiency. This could open the door to tailor-made catalysts for greener, faster, and more sustainable industrial processes.
In this use case, we explore how quantum computing is already accelerating catalyst discovery, and why it’s a critical unlock for the chemical sector’s next leap forward.
Case: Catalyst design with quantum computing and simulation
Catalysts work by lowering the energy barrier of chemical reactions, but understanding how and why they do this, at a fundamental level, has long been limited by the constraints of classical simulation tools. Identifying active sites, reaction intermediates, and transition states with high precision requires simulating quantum mechanical interactions between electrons, something classical computers struggle to do at industrial scale.
Quantum computing offers a new approach. By modeling the behavior of electrons and atoms during catalytic processes, researchers can simulate:
- The entire reaction pathway, from reactants to products
- The structure and electronic properties of catalytic surfaces
- How catalysts interact with molecules under different conditions
- Why certain materials promote higher selectivity or yield
These insights help scientists design and validate new catalysts digitally, before entering costly pilot or production phases.
Applications range from green chemistry and sustainable fuels to low-emission petrochemicals and industrial-scale environmental remediation.
Business value
- AImproved process efficiency and selectivity: Quantum simulation helps identify catalysts that boost yields while minimizing byproducts.
- Lower energy consumption and emissions: More efficient catalysts reduce the need for high temperatures or pressures, cutting energy use and carbon output.
- Cost savings through better performance: Optimized catalysts reduce waste, shorten production times, and extend equipment lifespan.
- Accelerates green chemistry innovation: Quantum-powered catalyst discovery supports the industry’s shift toward sustainable and circular chemical production.
Technology readiness
Catalyst design is emerging as one of the most promising real-world applications of quantum simulation. While hardware is still developing, early-stage research and pilot collaborations are already underway.
Hybrid quantum-classical approaches are currently used to simulate smaller catalytic systems, focusing on the hardest-to-model parts of the reaction cycle. These pilots are laying the groundwork for broader adoption as quantum platforms scale in power and reliability.
Over the next five to eight years, chemical companies are expected to increasingly integrate quantum simulation into their R&D workflows, particularly as sustainability and efficiency become business-critical.
Leading players and experiments
BASF and Evonik are working with quantum software providers to simulate catalytic mechanisms and develop next-generation industrial catalysts.
Cambridge Quantum and Zapata Computing are developing specialized quantum algorithms for chemical reactions, including tools focused on catalytic cycle modeling.
National labs and academic consortia in Europe, the US, and Asia are conducting foundational research into quantum catalysis, often in collaboration with both startups and industrial partners.
Discover more use cases here.
