Van der Waals density functional study of water binding in metal-organic frameworks

Metal-organic frameworks (MOFs) are promising candidate materials for gas storage, gas separation and catalysis. However, MOFs are vulnerable to humid air and effective surface area drops dramatically on an exposure to water [1]. In this theoretical study, we investigate the interaction of single water molecule with MOF-74 on different binding sites by using van der Waals density functionals. We also explore how different type of metal cations affect the interaction.\\[4pt] [1] S. S. Kaye, A. Daily, O. M. Yaghi and J. R. Long, J. Am. Chem. Soc. \textbf{129}, 14176 (2007).