Platinum-based Catalysts for Oxygen Reduction Reaction simulated with a Quantum Computer

Hydrogen is a promising energy source for low-carbon and sustainable mobility. However, improvements in the efficiency of hydrogen-to-electricity conversion are required for wide scale adoption. The kinetics of the electrocatalytic oxygen reduction reaction (ORR) is the main bottleneck of proton-exchange membrane fuel cells, hence development of new cathode materials is of paramount importance. Computational design of new catalysts can shorten the development time, but, due to the complexity of the mechanism involved, atomistic-level modelling is still challenging.

 Here, we present the first classical/quantum computational study of the ORR on both pure platinum and platinum-capped cobalt surface and show the applicability of quantum computing methods to a complex catalysis problem. We address both static and dynamic strong correlations of the system, by means of a full-stack procedure including: 1) ADAPT-VQE state preparation; 2) automatic active selection with AVAS technique, including control on partial occupied orbitals; 3) Partition Measurement Symmetry Verification (PMSV) algorithm as mitigation technique; 4) NEVPT2 second-order approach for the dynamical part of the system correlation. The experiments were conducted on the latest trapped-ion Qantinuum H1-series devices [1]. We show that ORR on Pt/Co catalyst involves strong correlations, and is a good test case for future demonstration of quantum advantage.

[1] arXiv:2307.15823