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A detailed reaction network has been constructed for ethanol dehydration in H-ZSM-5 using periodic density functional theory (DFT) calculations with dispersion corrections. Apart from the direct conversion of ethanol to diethyl ether or ethene, where novel mechanisms have been explored, the decomposition of diethyl ether to ethene has also been investigated. Thermodynamic and kinetic parameters were...
Dispersion corrected periodic density functional theory (DFT) is used to construct a microkinetic model for 1-butanol dehydration in H-ZSM-5. The latter is applied to determine the effect of reaction conditions on dehydration rates, product selectivity and dominant reaction pathway. The consecutive reaction scheme of 1-butanol dehydration to ether followed by ether decomposition offers lower energy...
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