One third of CO2 emission in the United States is from fossil fuel power plants. Carbon dioxide capture techniques are to efficiently capture CO2 before it gets released into the atmosphere, and store it safely in the porous solid materials, as “CO2 containers”, Developing such “CO2 containers” is a crucial process, because the “containers” must have the abilities to separate CO2 from the flue gases, including CO2, O2, N2, CH4 , H2, He etc., store CO2 safely, as well as easily release CO2 for other applications. This project aims to leverage computational modeling techniques to design cost-effective and environmentally friendly porous solid materials for carbon dioxide capture..