Computational Screening and Designing High-performance Solid Sorbents for CO₂ Capture Technology

CO₂ is one of the major combustion products which once released into the air can contribute to global climate change. Solid sorbents have been reported to be promising candidates for CO₂ sorbents due to their high CO₂ absorption capacities. With ab initio thermodynamic calculations, we proposed a theoretical screening methodology to identify the most promising CO₂ sorbent candidates from vast array of possible solid materials. The advantage of this method is that it identifies the thermodynamic properties of the CO₂ capture reaction as a function of temperature and pressure without any experimental input beyond crystallographic structural information of the solid phases involved. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO₂ capture reactions by the solids of interest, we were able to identify only those solid materials for which lower capture energy costs are expected at the desired pressure and temperature conditions. In addition, through investigating several mixed sorbent materials, we demonstrate that by mixing/doping different types of solids it’s possible for a sorbent to shift its turnover temperature to the range of practical operating conditions.