کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
211414 | 461763 | 2007 | 10 صفحه PDF | دانلود رایگان |
Pathways of partial oxidation of dimethyl ether under cold plasma conditions have been studied by density functional theory method in this work. Total energies, energy barriers and reaction enthalpies at 0 K or 298.15 K have been calculated at GGA/PW91/DNP level. The calculation shows that, with the presence of O2, the energy barrier of dimethyl ether conversion is reduced and the conversion from dimethyl ether to H2 and CO is promoted under cold plasma conditions. The formation of syngas is through a multi-step pathway via the conversions of methoxymethyl radical (CH3OCH2·), formaldehyde, HCO·, CH3·, CH3O·, while the recombination of H generates extra hydrogen. The formation and effect of dimethyl ether anions have been also investigated in this work.
Journal: Fuel Processing Technology - Volume 88, Issue 10, October 2007, Pages 967–976