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Computational studies on the adsorption of CO2 in the flexible perfluorinated metal–organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate

This paper demonstrates the importance of dispersion forces in determining both the structural stability of a metal-organic framework and its propensity to absorb CO2. B.K. Chang, the PhD student who performed the calculations, has been appointed as a researcher at the Industrial Technology Research Institute (Taiwan) as a result of the work. The calculations were supported by the UK Car-Parrinello Consortium on First Principles Simulations (EP/K014560/1) which is an internationally leading group of computational materials scientists. The study was presented at the last Annual Meeting of the Consortium where it generated significant discussion on the modelling of dispersion forces (matt.probert@york.ac.uk).