Oxygen removal from bio-oils is required for upgrading bio-oils to fuels suitable for replacement of conventional liquid transportation fuels. Hydrodeoxygenation (HDO), in which undesired oxygen removal takes place in the presence of a catalyst, is the most common method to upgrading bio-oil to aromatics. In this presentation, we elucidate HDO of phenol on bimetallic catalyst FeXMo2-XP. The bimetallic phosphide catalyst FeXMo2-XP has proven capable of improving catalytic activity, selectivity, and catalyst stability. Also by adding 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 FeXMo2-XP using density functional theory (DFT). The effect of composition on the HDO reaction pathway is examined using both generalized gradient approximation functionals and dispersion corrected functionals. The function of FeXMo2-XP, is explained by comparing the various miller index surfaces in terms of energies of reactants and products, charge transfer, and vibrational signature of the adsorbed probe molecules (expressed as a function of the catalyst’s molar composition).

Hydrodeoxygenation of phenol through FeXMo2-XP bimetallic phosphide catalyst: A Density Functional Theory (DFT) study

253rd National Meeting (2017)

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