A DFT study on Zr-SBA-15 catalyzed conversion of ethanol to 1,3-butadiene.

@article{Dong2018ADS,
  title={A DFT study on Zr-SBA-15 catalyzed conversion of ethanol to 1,3-butadiene.},
  author={Xiuqin Dong and Jia Lu and Yingzhe Yu and Minhua Zhang},
  journal={Physical chemistry chemical physics : PCCP},
  year={2018},
  volume={20 18},
  pages={
          12970-12978
        }
}
Density functional theory (DFT) calculations have been used to elucidate the influence of the surface properties of Zr-SBA-15 on the conversion of ethanol to 1,3-butadiene at the molecular level. To identify the critical reactive intermediates of ethanol catalysis to catalytically form 1,3-butadiene on the Zr-SBA-15 surface, the model of Zr-SBA-15 was first built. The overall enthalpy energy surface was explored for the highly-debated reaction mechanisms, including Toussaint's aldol… CONTINUE READING