Decomposition mechanism of ethanol molecule on the nano-boron surface: An experimental and DFT study

The boron/ethanol nanofluid fuel with a high-energy density has better ignition performance as compared traditional liquid fuels, so it has broad application prospects in fuel injection systems. However, the actual action mechanism of ethanol molecule over the nano-sized boron surface is still unclear and needs to be further explored. Hence, the specific reaction behavior of ethanol molecule on the boron (001) surface was investigated by a density functional theory (DFT) calculation. The geometric configuration and the energy of intermediates involved in the decomposition process of ethanol were analyzed and the dissociation route was drawn to find optimal reaction path. The reaction CH3CH2OH -> CH3CH2O -> CH2CH2O -> CHCH2O -> CHCHO(I) -> CHCO -> CH + CO -> C + CO is the most preferable path. In this reaction path, the rate-determining step is the dehydrogenation of CH to form C. It is also found that oxygen is dissociated easily on the boron (001) surface and presence of oxidation sites effectively decreases the energy barriers of the beta-dehydrogenation of CH3CH2O CHCHO (I) species as well as the alpha-dehydrogenation of CHCH2O. This work emphasizes the important catalytic effect of boron on the decomposition of ethanol and can provide a benchmark for future research on the twophase coupling reaction mechanism of emerging nanofluid fuels.

Automated summary

This study investigates the reaction behavior of ethanol molecule on the boron (001) surface using density functional theory. The most preferable reaction path for the decomposition of ethanol is from CH3CH2OH to CH3CH2O to CH2CH2O and eventually forms C. Boron plays an important catalytic role in the decomposition of ethanol, and the presence of oxidation sites on the boron (001) surface effectively reduces the energy barriers of the reaction.