Partnership Toyota with quantum research centre QuSoft

18 March 2025

Recognizing the potential of quantum computing, Toyota Motors Europe has teamed up with the Dutch research centre QuSoft to better model and enhance the understanding of catalytic materials. This partnership is a key step towards using quantum computing for advancements in sustainable chemistry.

QuSoft, the Dutch research centre for quantum software, was founded by CWI and the UvA in 2015. Starting a few years ago, it joined forces with Toyota Motors Europe on several research projects. Their aim is to use quantum computers to solve complex problems in catalytical processes.

Quantum computers show promise to excel in modelling the quantum aspects of catalysed reactions, which is a very computationally intensive process on classical computers. When problem sizes exceed the capacity of classical computers, quantum approaches may offer significant advantages in speed and accuracy.

Catalytic processes

This precision is very important for understanding and developing new catalytic materials and processes. Heterogeneous catalysis plays a major role in industrial processes like the production of fuels, chemicals, and pharmaceuticals. Therefore, advancing these processes is crucial for making the chemical industry more sustainable.

In the automotive sector, catalytic processes play an important role in exhaust systems and batteries. Improvement here could for example lead to more efficient batteries with better storage capacity and longer lifespans.

Research outcome

QuSoft and Toyota have initiated several projects, many still ongoing. A recent milestone was the review article titled “Modelling Heterogeneous Catalysis Using Quantum Computers: An Academic and Industry Perspective".

Seenivasan Hariharan (UvA Institute of Physics and QuSoft) wrote this review article together with Sachin Kinge (Toyota Motors Europe), and Lucas Visscher (VU Amsterdam). The article aims to fill the knowledge gap in the use of quantum computers for catalytic modelling by compiling relevant articles from the literature and offering concrete examples to the community.

About the review article

Finding the most optimal catalysts with the right activity and selectivity is difficult because it requires understanding the complex interactions between catalysts and reactants at different lengths and time scales. Density Functional Theory (DFT) has been the main method for modelling heterogeneous catalysis. Although DFT has been very useful, using quantum computing algorithms for modelling heterogeneous catalysis could change how we understand certain catalytic reactions.

The review article combines academic and industrial viewpoints by focusing on emerging materials like multicomponent alloys and single-atom catalysts. It discusses the limitations of DFT and highlights key algorithms and their uses for modelling heterogeneous catalysis. Additionally, the review explores embedding techniques, where quantum computing algorithms are used for strongly correlated regions and traditional quantum chemistry algorithms cover the rest. This offers a solution for large-scale heterogeneous catalysis modelling.

Publication

Seenivasan Hariharan, Sachin Kinge & Lucas Visscher, "Modeling Heterogeneous Catalysis Using Quantum Computers: An Academic and Industry Perspective". Journal of Chemical Information and Modeling 2025 65 (2), 472-511. doi: https://doi.org/10.1021/acs.jcim.4c01212

Dr. S. (Seenivasan) Hariharan PhD

Faculty of Science

ITF

s.hariharan@uva.nl +31647120734

Partnership Toyota with quantum research centre QuSoft

Catalytic processes

Research outcome

Publication

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