A DFT study on ZrO2 surface in the process of ethanol to 1,3-butadiene: A comprehensive mechanism elucidation
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DOI: 10.1016/j.apsusc.2018.07.115
Abstract: Abstract In this work, we performed periodic Density Functional Theory calculations to explore reaction pathways of ethanol to 1,3-butadiene on ZrO2 surface. The overall energy barrier and reaction energy were explored for aldol condensation mechanism… read more here.
Keywords: mechanism; zro2 surface; surface; process ... See more keywords