Predictive Guide for Collective CO2 Adsorption Properties of Mg−Al Mixed Oxides

Hyuk Jae Kwon, Soonchul Kwon, Jeong Gil Seo, In Sun Jung, You Hwan Son, Chan Hyun Lee, Ki Bong Lee, Hyun Chul Lee

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


Although solid adsorption processes offer attractive benefits, such as reduced energy demands and penalties compared with liquid absorption processes, there are still pressing needs for solid adsorbents with high adsorption capacities, thermal efficiencies, and energy-intensive regeneration in gas-treatment processes. The CO2 adsorption capacities of layered double oxides (LDOs), which are attractive solid adsorbents, have an asymmetric volcano-type correlation with their relative crystallinities. Furthermore, new collective adsorption properties (adsorption capacity, adsorptive energy and charge-transfer amount based on the adsorbent weight) are proposed based on density functional theory (DFT) calculations and measured surface areas. The correlation of these collective properties with their crystallinities is in good agreement with the experimentally measured CO2 adsorptive capacity trend, providing a predictive guide for the development of solid adsorbents for gas-adsorption processes.

Original languageEnglish
Pages (from-to)1701-1709
Number of pages9
Issue number8
Publication statusPublished - 2017 Apr 22


  • carbon capture
  • crystal structures
  • density functional calculations
  • layered compounds
  • metal oxides

ASJC Scopus subject areas

  • Environmental Chemistry
  • Chemical Engineering(all)
  • Materials Science(all)
  • Energy(all)


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