Airbus, BMW join Quantinuum, quantum computer successfully simulates 'fuel cell'

Airbus, BMW and Quantinuum, a global leader in automotive and quantum technologies, have developed a hybrid quantum-classical workflow to accelerate future research on the use of quantum computers to simulate quantum systems, with a focus on the chemistry of catalysts in fuel cells.

In a new technical paper titled "Applicability of Quantum Computing to Oxygen Reduction Reaction Simulations," the three partners report on the accurate modeling of the oxygen reduction reaction (ORR) on the surface of platinum-based catalysts.

Utilizing Quantinuum's H-Series quantum computers, the collaborative team demonstrated the applicability of quantum computing to industrial workflows to enhance our understanding of critical chemical reactions. The three companies are now planning to collaborate further to explore how quantum computing can be used to address relevant industrial challenges.

The oxygen reduction reaction, the chemical reaction that converts hydrogen and oxygen into water and electricity in a fuel cell, limits the efficiency of the process. It is a relatively slow reaction and requires a large amount of platinum catalyst, making a better understanding of the reaction's intrinsic mechanisms of great interest and value.

The team hopes that their understanding of the ORR reaction will help them identify alternative materials that will improve the performance of fuel cells and reduce their production costs. Accurate simulation of chemical reactions such as ORR is a difficult task for classical computers due to the quantum nature of the chemical mechanisms involved, making such simulations a good candidate to benefit from a potential "quantum advantage" in the future.

Schematic diagram of proton exchange membrane fuel cell (PEMFC)

Multi-step pathway combining a dissociation step and a proton-assisted step. Yellow arrows indicate steps involving proton-assisted electron transfer and H2O2 molecule formation (dissociation). Dissociation steps with different protonation levels of the intermediates with rate-determining and desorption of H2O molecules are indicated by red arrows.

Generalized energy profile of the oxygen dissociation step in the ORR process.

NEB simulation of the minimum energy path for the dissociation of O2 molecules on a 6-layer Pt(111) model.

NEB reaction profile for the Co@Pt barrier reaction stage calculated in Quantum Espresso.

Comparison of activation Ea and dissociation Ed energies calculated at the DFT level (line) and at the mean-field HF level of theory (point) relative to the initial state (square). Black, blue, red and green colors represent O2, TS, 2O-cis and 2O-trans adsorbates on Pt(111), respectively.

Comparison of activation energy Ea and dissociation energy Ed (lines) calculated using DFT levels with those calculated using VQE energies (dots) in panel a: Qulacs back-end state vector emulator (dots); in panel b:) Quantinuum 'H1-2E ' noise emulator back-end (dots, error bars calculated over 10 batches of 10k shots); in panel c:) Quantinuum 'H1-2' device (yellow diamonds, error bars calculated over 10 batches of 10k shots).

Comparison of VQE+QRDM NEVPT2 calculations on the state vector (SV) and the H1-1E quantum processor emulator for all states (4e, 4o).

Commenting on the collaboration, Dr. Peter Lehnert, Vice President of Research and Technology at BMW Group, said, "Circularity and sustainable mobility have led us to seek out new materials to create more efficient products for the high-end user experience of the future. Being able to use the acceleration benefits of quantum computing hardware to simulate the chemical precision associated with material properties provides us with just the right tool to accelerate the pace of innovation in this decisive area."

As a pioneer in the global automotive market, the BMW Group recognizes the transformative potential of quantum computing and its importance in new materials research, where it enables faster and more efficient processes while reducing the number of laboratory prototypes. The use of quantum computing to approach and accurately simulate one of the most fundamental electrochemical processes for the first time marks a substantial step towards a sustainable energy transition, benefiting metal-air batteries and other products with improved efficiency.

We can clearly foresee the benefits of this research in our quest for sustainable and hydrogen-powered alternatives, such as the ZEROe aircraft, which may use a fuel cell engine," said Isabell Gradert, Vice President, Central Research and Technology, Airbus. This research confirms that quantum computing is maturing at the scale we need for aviation."

Airbus has identified hydrogen as a candidate for powering low-carbon airplanes because it emits no carbon dioxide while flying when it is generated from renewable energy sources. The company previously announced plans to begin testing a hydrogen-powered fuel cell propulsion system on its ZEROe demonstration aircraft in the coming years. The company aims to develop and bring to market the world's first hydrogen-powered commercial airplane by 2035.

Ilyas Khan, Quantinuum's chief product officer, said, "We are delighted to be supporting BMW Group and Airbus, both of which are leaders in their fields and both of which recognize that quantum computing can play a key role in driving the future of sustainable mobility."

"In this pioneering work, we show how quantum computing can be integrated into the industrial workflows of two of the world's most technologically advanced companies to solve materials science problems, which is the primary goal of making progress with quantum computing."

Regarding the significance of this research, the experimental paper, the team also stated, "Our study paves the way for rigorous non-in situ studies of electrocatalytic models and highlights the potential for early practical applications of quantum computing in fuel cell modeling."

Reference link:

[1] https://indiashorts.com/bmw-group-airbus-and-quantinuum-collaborate-to-fast-track-sustainable-mobility-research-using-cutting- edge-quantum-computers/137180/

[2]https://arxiv.org/abs/2307.15823

[3]https://thequantuminsider.com/2023/08/02/bmw-group-airbus-and-quantinuum-using-quantum-computers-to-power-sustainable-mobility- research/