SCI和EI收录∣中国化工学会会刊

中国化学工程学报 ›› 2019, Vol. 27 ›› Issue (7): 1554-1565.DOI: 10.1016/j.cjche.2018.10.017

• Selected Papers on Sustainable Chemical Process Systems • 上一篇    下一篇

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

Yue Yuan1,2, Huabei You2, Luis Ricardez-Sandoval2   

  1. 1 Chemical Engineering Department, Tianjin University, Tianjin 300072, China;
    2 Chemical Engineering Department, University of Waterloo, 200 University Ave W, Waterloo, ON N2L 3G1, Canada
  • 收稿日期:2018-08-09 出版日期:2019-07-28 发布日期:2019-10-14
  • 通讯作者: Luis Ricardez-Sandoval

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

Yue Yuan1,2, Huabei You2, Luis Ricardez-Sandoval2   

  1. 1 Chemical Engineering Department, Tianjin University, Tianjin 300072, China;
    2 Chemical Engineering Department, University of Waterloo, 200 University Ave W, Waterloo, ON N2L 3G1, Canada
  • Received:2018-08-09 Online:2019-07-28 Published:2019-10-14
  • Contact: Luis Ricardez-Sandoval

摘要: 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.

关键词: Industrial sustainability, CO2 capture, Density functional theory, Fossil fuels

Abstract: 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.

Key words: Industrial sustainability, CO2 capture, Density functional theory, Fossil fuels