<br/>Reducing oxygen content of bio-oils is necessary for their use as conventional liquid transportation fuels. Hydrodeoxygenation (HDO) is a most common method for upgrading bio-oil to aromatics. In this presentation, we elucidate HDO mechanism of phenol on RuMoP and NiMoP bimetallic phosphide catalysts and compare with our previous work on FeMoP. These bimetallic phosphide catalysts have proven capable of improving catalytic activity, selectivity, and catalyst stability. Also addition of non-metallic elements, such as phosphorous, allows for charge distribution between the metal and nonmetal atoms, which improves catalytic properties. We examine the interactions between phenol with different miller index surfaces of bimetallic catalysts using density functional theory (DFT). The effect of different bimetallic phosphide catalyst on the HDO reaction pathway is examined using both generalized gradient approximation functionals and dispersion corrected functionals. The function of these bimetallic catalysts, is explained by comparing the various miller index surfaces in terms of energies of reactants, transition state and products, activation energy barriers, charge transfer, and vibrational signature of the adsorbed probe molecules.<br/>

Insights into hydrodeoxygenation of phenol on FeMoP, RuMoP and NiMoP bimetallic phosphide catalysts using density functional theory (DFT) study

255th National Meeting (2018)

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