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O molecules are coadsorbed in close proximity on a Zn-O cluster. Above this coverage threshold, the adsorbed water clusters facilitate facile water insertion via breaking of Zn-O bonds: the calculated free-energy barrier for insertion is very low, 0.17 eV at 0 K and 0.04 eV at 300 K. Our calculations provide a highly realistic description of the mechanisms underlying the hydrolysis of MOFs under humid working conditions.
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Yang et al. (2017) studied this question.
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