Wang, Haiyan Liu, Shida Schmiss, Mark Kim, Chang Soo Smith, Kevin J. 2024-01-19T11:00:23Z 2024-01-19T11:00:23Z 2022-11-04 2022-11 0888-5885 https://pubs.kist.re.kr/handle/201004/114410 Mo2C catalysts (10 wt %) promoted with Ni or Pd (1 wt %) and supported on activated biochar were synthesized by carbothermal hydrogen reduction and assessed for the hydrodeoxygenation (HDO) of dibenzofuran (DBF) as a model bio-oil reactant. Ni and Pd improved the activity of the Mo2C/ABC catalyst and shifted selectivity from direct deoxygenation products to hydrogenated products. The results correlated with an increased hydrogenation of O species adsorbed on the passivated catalysts at low temperature, indicative of a decrease in oxidation of the Mo2C and confirmed by X-ray photoelectron spectroscopy and temperature programmed oxidation-reduction analysis. Density functional theory calculations showed the increased horizontal adsorption of DBF and a reduced energy barrier for dissociative H2 adsorption on the Ni(Pd)-promoted Mo2C surface. The high hydrogenation activity of the Ni-and Pd-Mo2C catalysts was also apparent during the HDO of an esterified bio-oil, significantly decreasing coke yield together with the phenol and ester content and the O/C ratio of the hydrotreated bio-oil. English American Chemical Society Elucidating the Role of Ni(Pd) in Ni(Pd)-Mo2C/Carbon Catalysts for the Hydrodeoxygenation of Dibenzofuran and Bio-Oil Article 10.1021/acs.iecr.2c02224 1 Industrial & Engineering Chemistry Research, v.61, no.43, pp.15866 - 15879 Industrial & Engineering Chemistry Research 61 43 15866 15879 N scie scopus 000871034600001 Engineering, Chemical Engineering Article TOTAL-ENERGY CALCULATIONS TUNGSTEN CARBIDE OXYGEN-REMOVAL MO2C/CARBON CATALYSTS HYDROGEN DISSOCIATION MO2C CATALYSTS CARBON PD WATER-GAS-SHIFT MOLYBDENUM CARBIDE CATALYSTS