ReaxFF molecular dynamics simulation of thermal stability of a Cu 3(BTC)2 metal-organic framework

Liangliang Huang, Kaushik L. Joshi, Adri C.T.Van Duin, Teresa J. Bandosz, Keith E. Gubbins

Research output: Contribution to journalArticlepeer-review

42 Scopus citations


The thermal stability of a dehydrated Cu3(BTC)2 (copper(ii) benzene 1,3,5-tricarboxylate) metal-organic framework was studied by molecular dynamics simulation with a ReaxFF reactive force field. The results show that Cu3(BTC)2 is thermally stable up to 565 K. When the temperature increases between 600 K and 700 K, the framework starts to partially collapse. The RDF analysis shows that the long range correlations between Cu dimers disappear, indicating the loss of the main channels of Cu 3(BTC)2. When the temperature is above 800 K, we find the decomposition of the Cu3(BTC)2 framework. CO is the major product, and we also observe the release of CO2, O2, 1,3,5-benzenetricarboxylate (C6H3(CO2) 3, BTC) and glassy carbon. The Cu dimer is stable up to 1100 K, but we find the formation of new copper oxide clusters at 1100 K. These results are consistent with experimental findings, and provide valuable information for future theoretical investigations of Cu3(BTC)2 and its application in adsorption, separation and catalytic processes.

Original languageEnglish (US)
Pages (from-to)11327-11332
Number of pages6
JournalPhysical Chemistry Chemical Physics
Issue number32
StatePublished - Aug 28 2012

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


Dive into the research topics of 'ReaxFF molecular dynamics simulation of thermal stability of a Cu 3(BTC)2 metal-organic framework'. Together they form a unique fingerprint.

Cite this