Molecular Modeling of Carbon Dioxide Adsorption in Metal-Organic Frameworks

Hongda Zhang*, Benjamin J. Bucior, Randall Q. Snurr

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

14 Scopus citations


Carbon dioxide emissions from fossil fuel combustion are one of the most serious environmental problems of the current century. Carbon capture using solid adsorbent materials is considered to be a promising strategy for reducing carbon dioxide emissions and has attracted intense interest from both academic and industrial researchers in the past decade. Among the various adsorbents available, metal-organic frameworks (MOFs) have been widely studied both computationally and experimentally for this application, and the number of papers published on this topic continues to increase. In this chapter, an overview of the current status of the computational study of MOFs for carbon capture is provided. We briefly introduce the major molecular modeling techniques and discuss some important work from the literature on CO2 separation from different gas mixtures. In addition, a brief review of high-throughput computational screening of MOFs for carbon capture is provided. This chapter demonstrates the important role that molecular modeling plays in this research area.

Original languageEnglish (US)
Title of host publicationModelling and Simulation in the Science of Micro- and Meso-Porous Materials
Number of pages51
ISBN (Electronic)9780128050583
ISBN (Print)9780128050576
StatePublished - Jan 1 2018


  • Adsorption
  • Carbon capture and sequestration
  • High-throughput screening
  • Metal-organic frameworks
  • Molecular modeling
  • Monte Carlo simulation
  • Nanoporous materials

ASJC Scopus subject areas

  • General Engineering
  • General Materials Science


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