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| The pyrolysis pathways of MTBE have been investigated using the G3B3 method. Basing on the theoretical calculation, the pyrolysis channels are provided, especially for primary pyrolysis reactions. The primary decomposition pathways include formation of methanol and isobutene, CH4 elimination, H2 elimination and C—H, C—C, C—O bond cleavage reactions. Among them, the formation channel of methanol and isobutene is the lowest pathway in energy, which is in accordance with our experimental observation. Furthermore, the secondary pyrolysis pathways have been calculated as well including decomposition of tert-butyl radical, isobutene, methanol and acetone. The radicals play an important role in the formation of pyrolysis products, for example, tert-butyl radical and allyl radical are major precursors for the formation of allene and propyne. Although some isomers (isobutene and 1-butene, allene and propyne, acetone and propanal) are identified in our experiment, these isomerization reaction pathways occur merely at the high temperature due to their high activation energies. The theoretical calculation can explain the experimental results and shed further light on the thermal decomposition pathways. |
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| Keywords: MTBE Pyrolysis;Ab initio;Decomposition Pathway;G3B3 |
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