Fig. 4: DFT calculation results and reaction mechanism. | Nature Communications

Fig. 4: DFT calculation results and reaction mechanism.

From: Enabling direct-growth route for highly efficient ethanol upgrading to long-chain alcohols in aqueous phase

Fig. 4: DFT calculation results and reaction mechanism.

a Adsorption energy of n-butanal on the models of Ni (111) with different sulfur coverage. b Gibbs free energy diagrams for EtOH to CH3CH2O* on Ni (111) surfaces with different sulfur coverage. c Gibbs free energy diagrams for CH3CO* to CH3* and CO* on Ni (111) surfaces with different sulfur coverage. d Schematic illustration for the role of sulfur in promoting upgrading of EtOH to LAS.

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