Computational High-Throughput Screening of Sorbents for Regenerable CO2 Capture at High Temperature

Development of efficient computer screening methods has led to the discovery of many new materials. In this work, we present density functional theory-based high-throughput screening schemes to identify sorbents for carbon dioxide capture from syngas at high temperature. High temperature CO2 capture is particularly important because this process is more energy efficient under certain conditions. We have adopted a multi-step screening approach. At first we have computed reaction free energy of carbon dioxide in more than 300 reactions. While a large majority of these reactions are not suitable for reversible CO2 capture, we have also identified multiple reactions with favorable reaction thermodynamics. Further screening based on CO2 adsorption kinetics and sorbent capacity sorts out a few promising candidates that can be tested in experimental set up. The CO2 capture ability of one such sorbent is currently under study in our laboratory.