Recent advances on first-principles modeling for the design of materials in CO<sub>2</sub> capture technologies

Yue Yuan; Huabei You; Luis Ricardez-Sandoval

doi:10.1016/j.cjche.2018.10.017

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

Selected Papers on Sustainable Chemical Process Systems | Updated：2026-01-06

- Recent advances on first-principles modeling for the design of materials in CO₂ capture technologies
- Recent advances on first-principles modeling for the design of materials in CO₂ capture technologies
- 中国化学工程学报（英文版） 2019年27卷第7期页码：1554-1565
- Affiliations：
  
  1. Chemical Engineering Department, Tianjin University,Tianjin,China,300072
  2. Chemical Engineering Department, University of Waterloo, 200 University Ave W, Waterloo,ON,Canada,N2L 3G1
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2018.10.017
  中图分类号：
- 纸质出版：2019
- Accepted：
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Yue Yuan, Huabei You, Luis Ricardez-Sandoval. Recent advances on first-principles modeling for the design of materials in CO₂ capture technologies[J]. 中国化学工程学报（英文版）, 2019,27(7):1554-1565. DOI: 10.1016/j.cjche.2018.10.017.

capture technologies[J]. 中国化学工程学报, 2019, 27(7): 1554-1565.
Yue Yuan, Huabei You, Luis Ricardez-Sandoval. Recent advances on first-principles modeling for the design of materials in CO₂ capture technologies[J]. 中国化学工程学报（英文版）, 2019,27(7):1554-1565. DOI: 10.1016/j.cjche.2018.10.017. DOI：

capture technologies[J]. 中国化学工程学报, 2019, 27(7): 1554-1565. DOI： 10.1016/j.cjche.2018.10.017.

摘要

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 CO

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 CO

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 CO

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 CO

capture and promote the industrial sustainability of fossil fuel combustion technologies.

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

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

DOI：10.1016/j.cjche.2018.10.017

摘要

Abstract

关键词

Keywords

references

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

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