Recent advances on first-principles modeling for the design of materials in CO2 capture technologies

Novel technologies in consideration of industrial sustainability (IS) are in urgent need to satisfy the increasing demands from the society. IS realizes the production of materials while maintaining environmental and resource sustainability. The 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 problems. This study aims at providing a detailed review of first-principles modeling (density functional theory, DFT) of materials in CO2 capture technologies. DFT 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 technologies. Major materials including oxygen carriers, metal organic frameworks, membranes, zeolites, ionic liquids and some other promising candidates are considered. The 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 cost. This review can stimulate the design of novel materials with specific target of CO2 capture and promote the industrial sustainability of fossil fuel combustion technologies. (C) 2018 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd. All rights reserved.