Liu, Shida Wang, Haiyan Kim, Chang Soo Smith, Kevin J. 2024-01-19T17:30:31Z 2024-01-19T17:30:31Z 2021-08-31 2020-06 0926-860X https://pubs.kist.re.kr/handle/201004/118509 The stability of Mo2C/carbon catalysts was assessed for the hydrodeoxygenation (HDO) of dibenzofuran (DBF) at realistic operating conditions. Catalyst stability was determined by the degree of oxidation of the Mo2C, which in turn was determined by the Mo2C properties and the reaction conditions. Decreased Mo loading resulted in smaller Mo2C particles and faster oxidation. Increased concentration of DBF and reduced H-2 pressure (4.1-2.1 MPa) increased Mo2C oxidation. The dynamic oxidation of Mo2C during HDO depended on the oxidation history of the catalyst. Oxidation of the Mo2C reduced hydrogenation activity and increased selectivity to direct deoxygenation (DDO) products. DFT analysis showed that small amounts of O did not change the preferred surface adsorption geometry of DBF on Mo2C (101). H-2 dissociative adsorption was not weakened either. At 350 degrees C and low concentration of DBF (0.2 wt.%), the 2%Mo2C/APC catalyst was stable for > 10 h. English Elsevier BV Stability of Mo2C/carbon catalysts during dibenzofuran hydrodeoxygenation Article 10.1016/j.apcata.2020.117628 1 Applied Catalysis A: General, v.600 Applied Catalysis A: General 600 N scie scopus 000539110200009 Chemistry, Physical Environmental Sciences Chemistry Environmental Sciences & Ecology Article SUPPORTED MOLYBDENUM CARBIDE TOTAL-ENERGY CALCULATIONS BIO-OIL SURFACE OXYGEN ACID SELECTIVITY PYROLYSIS CARBON HYDRODESULFURIZATION HYDROGENATION Molybdenum carbide Hydrodeoxygenation (HDO) Catalyst stability Carbothermal hydrogen reduction Dibenzofuran Density functional theory