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  • A fully ab initio calculation of the free energy barrier to hte formation of dimethyl ether (DME) from methanol has been performed. It is found that the entropy of the system varies considerably along the reaction path and that the conversion of methanol fo DME is entropically driven.
  • A fully ab initio calculation of the free energy barrier to hte formation of dimethyl ether (DME) from methanol has been performed. It is found that the entropy of the system varies considerably along the reaction path and that the conversion of methanol fo DME is entropically driven. (en)
Title
  • First principles calculation of the free energy barrier for the raction of methanol in a zeolite catalyst.
  • First principles calculation of the free energy barrier for the raction of methanol in a zeolite catalyst. (en)
skos:prefLabel
  • First principles calculation of the free energy barrier for the raction of methanol in a zeolite catalyst.
  • First principles calculation of the free energy barrier for the raction of methanol in a zeolite catalyst. (en)
skos:notation
  • RIV/68378271:_____/01:02010428!RIV/2003/AV0/A02003/N
http://linked.open.../vavai/riv/strany
  • 375;381
http://linked.open...avai/riv/aktivita
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  • Z(AV0Z1010914)
http://linked.open...iv/cisloPeriodika
  • N/A
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  • 680482
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  • RIV/68378271:_____/01:02010428
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  • first principles; - zeolite; - catalysis; density functional theory (en)
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  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [90D4D101BD74]
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  • Microporous and Mesoporous Materials
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http://linked.open...UplatneniVysledku
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  • 48
http://linked.open...iv/tvurceVysledku
  • Hyťha, Marek
  • Gale, J. D.
  • Payne, M. C.
  • Terakura, K.
  • Štich, I.
http://linked.open...n/vavai/riv/zamer
issn
  • 1387-1811
number of pages
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