Computational simulation study towards the synthesis of extra-large microporous materials

Jiyang Li, Jihong Yu*, Ruren Xu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)

Abstract

The rational synthesis of open-framework materials with extra-large micropores is a challenging topic in the field of zeolites science. Employing computational methods, the charge-density matching, space matching, and non-bonding interactions of the host framework and guest template molecules have been studied for some known microporous materials with 14-, 16-, 18-, 20- and 24-ring extra-large micropores. The host-guest relationship in different synthetic systems has been summarized. This study provides a useful guidance for rational choice of templates for the synthesis of extra-large microporous materials with predetermined structures and compositions.

Original languageEnglish
Pages (from-to)406-412
Number of pages7
JournalMicroporous and Mesoporous Materials
Volume101
Issue number3
DOIs
Publication statusPublished - 20 Apr 2007
Externally publishedYes

Keywords

  • Charge-density matching
  • Extra-large micropore
  • Host-guest
  • Non-bonding interaction
  • Space matching

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