ArticleJournal of chemical theory and computation2025
A Quantum Computational Method for Corrosion Inhibition.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We present a hybrid classical-quantum computational pipeline for the determination of adsorption energies of a benzotriazole molecule on an aluminum alloy surface relevant for the transport industry, in particular to address the corrosion problem. The molecular adsorbate and substrate alloy were selected by interrogating molecular and materials databases, in search for desired criteria. The protocol can be generalized to other surfaces with arbitrary orientation and chemical composition, as well as to other molecular adsorbates. It includes three main steps based on mean-field electronic structure calculations, embedding theories and quantum algorithms. The quantum computing step demonstrated here with the variational quantum eigensolver is amenable to any other reliable quantum algorithm for ground-state energy estimation. Excited-state energies can also be taken into account in the quantum computing step, if the target reaction involves excited states.
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