摘要：Novel technologies in consideration of industrial sustainability(IS)are in urgent need to satisfy the increasing demands from the *** realizes the production of materials while maintaining environmental and resource *** chemical materials used in CO2 capture and storage(CCS)technologies play a significant role in the disposal of greenhouse gas emissions coming from large stationary fossil-fired power plants,which breaks the principle of IS and brings severe environmental *** study aims at providing a detailed review of first-principles modeling(density functional theory,DFT)of materials in CO2 capture *** analysis provides insight into the atomic properties of the studied systems and builds an efficient guidance of the future design of the materials used in CO2 capture *** materials including oxygen carriers,metal organic frameworks,membranes,zeolites,ionic liquids and some other promising candidates are *** computational studies bring the outcomes of the adsorption behaviors,structural characteristics and accurate force fields of the studied materials in short turn-around times at low *** review can stimulate the design of novel materials with specific target of CO2 capture and promote the industrial sustainability of fossil fuel combustion technologies.