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• W2316391337 abstract "The catalytic hydrolysis of dimethyl ether (DME) over H-ZSM-5 was examined by experimental and theoretical studies. We experimentally observed that this reaction yields methanol as major product at low temperature (<300 °C) but produces other carbon-containing species at temperature above 300 °C. The insight into the reaction mechanisms of DME hydrolysis have been investigated by the M06/6-31G(d,p) method using the 128T cluster model of H-ZSM-5. Our calculations showed that DME hydrolysis catalyzed by H-ZSM-5 occurs via two mechanisms, stepwise and concerted. For the stepwise mechanism the reaction starts with (i) the demethylation of DME to form a surface methoxide intermediate, followed by (ii) the hydrolysis between the methoxide intermediate and a water molecule to produce methanol as the product. The calculated activation barriers for the demethylation and hydrolysis steps are 168.6 and 81.8 kJ·mol–1, respectively. For the concerted manner, the demethylation and hydrolysis take place simultaneously in a single step without forming the intermediate by using the activation barrier of 108.9 kJ·mol–1. It was predicted that DME is preferentially hydrolyzed via a concerted mechanism and the rate-determining step is the DME demethylation step. The calculated apparent activation barrier for the DME hydrolysis is 75.5 kJ·mol–1, which agrees well with our experimental observation that DME hydrolysis over H-ZSM-5 required energy of 76.5 kJ·mol–1." @default.
• W2316391337 created "2016-06-24" @default.
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• W2316391337 date "2011-05-19" @default.
• W2316391337 modified "2023-10-18" @default.
• W2316391337 title "A Combined Experimental and Theoretical Study on the Hydrolysis of Dimethyl Ether over H-ZSM-5" @default.
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• W2316391337 doi "https://doi.org/10.1021/jp202408q" @default.
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