Modelling Carbon Capture on Metal-Organic Frameworks with Quantum Computing

Abstract: Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, especially for the energy sector, where next generation sorbing materials are urgently needed to battle climate change. To drive their development, quantum computing is applied to the problem of CO$_2$ adsorption in Al-fumarate Metal-Organic Frameworks. Fragmentation strategies based on Density Matrix Embedding Theory are applied, using a variational quantum algorithm as a fragment solver, along with active space selection to minimise qubit number. By investigating different fragmentation strategies and solvers, we propose a methodology to apply quantum computing to Al-fumarate interacting with a CO$_2$ molecule, demonstrating the feasibility of treating a complex porous system as a concrete application of quantum computing. Our work paves the way for the use of quantum computing techniques in the quest of sorbents optimisation for more efficient carbon capture and conversion applications.