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Finding efficient ways to compute interactions between CO2 and an adsorptive system is one of the key global challenges today. A first step towards solving the problem on a quantum computer does not only bring immediate value to TOTAL’s CO2 capture efforts but allows the global community to build up on the open-source code, finally contributing to a carbon-emission-free world.
As a representative use case for industrial-grade quantum chemical problem, we will study the capture of CO2 by so-called Metal-Organic Frameworks (MOFs) and graphene-like systems.
