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FIHM Group

Functional Inorganics and Hybrid Materials

Studying at Cambridge

 

Dr Bor Kae Chang

Dr Bor Kae Chang

National Central University, Taiwan


Biography:

  • 2008 - MSc in Advanced Materials Science, TU Munich / LMU Munich / Uni Augsburg, Elite Network of Bavaria Excellence Program
  • 2005 - BSci with Double Major in Chemical Engineering & Nuclear Engineering, UC Berkeley

Research Interests

My research uses both traditional density functional theory (DFT) and dispersion-corrected DFT calculations to investigate flexible metal-organic frameworks, showing the importance of van der Waals forces in determining the stability of these structures. In the example of Zinc 1,2-bis(4-Pyridyl)Ethane Tetrafluoroterephthalate (Znbpetpa), when no dispersion correction was used, straightening of the zigzag C-O-Zn chain across the diagonal of the unit cell was observed, accompanied by a large anisotropic expansion of the structure. The results showed that specific interactions play an important role in maintaining key structural features which match with experimental observations.

Another interest is in using dispersion-corrected DFT method and canonical Monte Carlo calculations to characterize adsorption sites within Znbpetpa that are favorable to carbon dioxide and other strategic gases . For example in the prototypical ZIF-8 structure, two types of sites with different heats of adsorption were found using DFT and confirmed by the Monte Carlo results. Expansion of the cavities occurred simultaneously with gas uptake and the process of framework “breathing” was identified.

Key Publications

1. B.K. Chang, P.D. Bristowe, A.K. Cheetham, Computational Studies on the Adsorption of CO2 in the Flexible Perfluorinated Metal-Organic Framework Zinc 1,2-bis(4-Pyridyl)Ethane Tetrafluoroterephthalate, PCCP 15, 176-182 (2013)[DOI]

2. B.K. Chang, N.C. Bristowe, P.D. Bristowe, A.K. Cheetham, Van der Waals Forces in the Perfluorinated Metal-Organic Framework Zinc 1,2-bis(4-Pyridyl)Ethane Tetrafluoroterephthalate, PCCP 14, 7059-7064 (2012) [DOI]