First Principles Modeling of Hydrogen Oxidation Reactions on Perovskite Oxide Surfaces for Solid-Oxide Cells and Quantum Computing-Based Simulations for Molecular Vibrational Properties of CO₂ Capture Reaction with NH₃

The simulations of electrochemical performances of perovskite materials for hydrogen oxidation reactions (HOR) in H₂ gas environments were investigated using planewave-based Density Functional Theory (DFT) modeling, and the simulation results unveiled significant findings. The impacts of the oxygen chemical potential and surface hydrogen bonding interactions, when the steam content in the H₂ gas and nonstoichiometry of the perovskite (001) slabs varied, were found to significantly alter the HOR energy landscapes. In the realm of the CO₂ capture reaction with NH₃ as a model amine solvent, the variational quantum eigensolver (VQE)-based algorithms have shown remarkable predictive quality, enhancing calculations of vibrational ground-state energies, addressing molecular anharmonicity [2], and providing results for the reacting and producing molecules in the CO₂ capture reaction with accuracy that rivals the direct diagonalization method for CO₂ and NH₃. The performances and computing cost of the VQE algorithms implemented on current quantum simulators and hardware will be further discussed.

References:

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2. Description of reaction and vibrational energetics of CO₂–NH₃ interaction using quantum computing algorithms, AVS Quantum Science, 2023. 5(1): p. 013801, doi: 10.1116/5.0137750.