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• W2072380863 abstract "We employ periodic quantum mechanical calculations to investigate the hydration of the MnII–HAlPO-34 framework. In agreement with previous results on Al-doped zeolites and H-SAPOs, proton transfer from the framework to the water admolecule does not occur at coverage of one, but requires the presence of a second water admolecule. The process is framework-assisted, via a strong hydrogen-bond interaction between the second admolecule and a framework oxygen that can be located as far away as 9 Å from the Mn dopant. A major difference of MnII from Al-doped zeolites and H-SAPOs is the dual acid behaviour of MnII: both Brønsted and Lewis acid/base interactions can take place with water admolecules. The two modes of interaction have similar energetics: the calculated adsorption energy for the water dimer is 114.8 kJ/mol on the Brønsted acid group and 112.9 kJ/mol for the direct Lewis-type attack from behind on the MnII dopant. Our results also suggest a framework instability of the Mn-doped materials in wet conditions, due to the irreversible nature of the Lewis type of water–MnII interaction." @default.
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• W2072380863 date "2004-08-01" @default.
• W2072380863 modified "2023-09-23" @default.
• W2072380863 title "Water Adsorption and Acidity in MnII–HAlPO-34 Catalysts" @default.
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• W2072380863 doi "https://doi.org/10.1080/08927020410001717227" @default.
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