https://doi.org/10.1140/epjqt/s40507-022-00155-w
Comment
Modelling carbon capture on metal-organic frameworks with quantum computing
1
Cambridge Quantum Computing Ltd, 13-15 Hills Road, CB2 1NL, Cambridge, UK
2
TotalEnergies, OneTech, One R&D, 8 Boulevard Thomas Gobert, 91120, Palaiseau, France
3
TotalEnergies, OneTech, CO2 & Sustainability R&D, CSTJF - Avenue Larribau, 64018, Pau Cedex, France
4
BMW Group, New Technologies and China, 80788, Munich, Germany
j
marko.rancic@totalenergies.com
Received:
7
June
2022
Accepted:
22
November
2022
Published online:
16
December
2022
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 CO2 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 CO2 molecule, demonstrating the feasibility of treating a complex porous system as a concrete application of quantum computing. We also present emulated hardware calculations and report the impact of device noise on calculations of chemical dissociation, and how the choice of error mitigation scheme can impact this type of calculation in different ways. 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.
Key words: Quantum computing / NISQ / Carbon capture / Climate change / Quantum algorithms
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjqt/s40507-022-00155-w.
© The Author(s) 2022
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