\textit{ab initio} Thermodynamic Approach to Identify Good Solid Sorbents for CO$_{2}$ Capture Applications

By combining thermodynamic database searching with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify most promising candidates for CO$_{2}$ sorbents has been proposed (Duan {\&} Sorescu, PRB(2009), JCP(2010)). For given solids, first we can search their thermodynamic properties from thermodynamic databases and literatures. If their thermodynamic properties are unknown, we perform \textit{ab initio} thermodynamic approach to calculate them out. These properties are used for computing the thermodynamic reaction equilibrium properties of CO$_{2}$ absorption/desorption cycle based on the chemical potential and heat of reaction analysis. According to the pre- and post- combustion technologies and conditions in power-plants, based on our calculated thermodynamic properties of reactions for each solid capturing CO$_{2}$ varying with temperatures and pressures, only those solid materials, which result lower energy cost in the capture and regeneration process and could work at desired conditions of CO$_{2}$ pressure and temperature, will be selected as promised candidates of CO$_{2}$ sorbents and further be considered for experimental validations.