A Quantum Computing Approach to Simulating Corrosion Inhibition

Abstract: This work demonstrates a systematic implementation of hybrid quantum-classical computational methods for investigating corrosion inhibition mechanisms on aluminum surfaces. We present an integrated workflow combining density functional theory (DFT) with quantum algorithms through an active space embedding scheme, specifically applied to studying 1,2,4-Triazole and 1,2,4-Triazole-3-thiol inhibitors on Al111 surfaces. Our implementation leverages the ADAPT-VQE algorithm with benchmarking against classical DFT calculations, achieving binding energies of -0.386 eV and -1.279 eV for 1,2,4-Triazole and 1,2,4-Triazole-3-thiol, respectively. The enhanced binding energy of the thiol derivative aligns with experimental observations regarding sulfur-functionalized inhibitors' improved corrosion protection. The methodology employs the orb-d3-v2 machine learning potential for rapid geometry optimizations, followed by accurate DFT calculations using CP2K with PBE functional and Grimme's D3 dispersion corrections. Our benchmarking on smaller systems reveals that StatefulAdaptVQE implementation achieves a 5-6x computational speedup while maintaining accuracy. This work establishes a workflow for quantum-accelerated materials science studying periodic systems, demonstrating the viability of hybrid quantum-classical approaches for studying surface-adsorbate interactions in corrosion inhibition applications. In which, can be transferable to other applications such as carbon capture and battery materials studies.