Atomistic Mechanisms of Thermal Transformation in a Zr-Metal Organic Framework, MIL-140C

Swarit Dwivedi, Malgorzata Kowalik, Nilton Rosenbach, Dalal S. Alqarni, Yun Kyung Shin, Yongjian Yang, John C. Mauro, Akshat Tanksale, Alan L. Chaffee, Adri C.T. Van Duin

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


To understand the mechanisms responsible for thermal decomposition of a Zr-MOF (MIL-140C), we perform atomistic-scale molecular dynamics (MD) simulations and discuss the simulation data in comparison with the TEM images obtained for the decomposed Zr-MOF. First, we introduce the ReaxFF parameters suitable for the Zr/C/H/O chemistry and then apply them to investigate the thermal stability and morphological changes in the MIL-140C during heating. Based on the performed simulations we propose an atomic mechanism for the collapse of the MIL-140C and the molecular pathways for carbon monoxide formation, the main product of the MIL-140C thermal degradation. We also determine that the oxidation state of the ZrOx clusters, evolved due to the thermal degradation, approximates the tetragonal phase of ZrO2. Both simulations and experiments show a distribution of very small ZrOx clusters embedded in the disrupted organic sheet that could contribute to the unusual high catalytic activity of the decomposed MIL-140C.

Original languageEnglish (US)
Pages (from-to)177-184
Number of pages8
JournalJournal of Physical Chemistry Letters
Issue number1
StatePublished - Jan 14 2021

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Physical and Theoretical Chemistry


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