Related data for: Zeolitic imidazolate frameworks as capacitive deionization electrodes for water desalination and Cr(VI) adsorption: A molecular simulation study

Terence Hong Zhi Xiang
In this study, molecular dynamics simulation is used to screen four Zeolitic imidazolate frameworks (ZIFs) using the same organic linker but with different metal atoms as the electrodes in capacitive deionization (CDI) desalination to simultaneously remove both salty and Cr(VI) ions in the starting period. Their CDI performance is tested in terms of water flux and ion rejection, and the effect of ZIF types is investigated and explained by radial distribution function (RDF) and ion...
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