Harnessing Quantum Computing for Direct Air Capture Materials Discovery

Abstract

In face of urgent climate change mitigation needs, technologies that capture greenhouse gases are pivotal. Among these, Direct Air Capture (DAC), which employs sorbents to seize CO2 from the atmosphere, is an emerging technology. The search for efficient sorbents has shifted towards solid sorbents like Metal-Organic Frameworks (MOFs) due to their chemical diversity, despite the computational challenges. Our research aims to harness Quantum Chemistry calculations, performed on classical and quantum hardware, to simplify the selection process. We focus on the MOF-74 family to represent MOFs' chemical diversity, calculating Potential Energy Surfaces (PES) for some metal/molecule. This approach aims to illustrate how quantum computing could be applied to the discovery of optimal DAC materials.