Experimental and simulation investigation on acetone deoxygenation with Ce/Fe-based oxygen carrier

•Acetone is chosen as the bio-oil model and water as the hydrogen source for deoxygenation by hydropyrolysis.•Ce-doping Fe-based oxygen carrier plays better HDO capability.•Density functional theory verifies the modification of Ce-doping and Al2O3 carrier on reduced Fe-based oxygen carrier. Bio-oil is a renewable energy and a promising alternative to oil, but its disadvantages such as high oxygen content, low higher heating value (HHV), and instability are needed upgrading. For ketones account for a relatively large proportion of bio-oil, acetone is chosen as a single model compound for hydrodeoxygenation (HDO) in this work. The acetone HDO investigation was carried out in a high pressure reactor, using the reduced Fe-based oxygen carrier1 (OC1) and Ce-doping reduced Fe/Al oxygen carrier2 (OC2). The OCs’ evolution was analyzed by XRD, and the liquid phase products were tested by GC–MS. The results showed the OCs played the dual role of carrying oxygen and catalysis and the HDO capability of OC2 on acetone was better than that of OC1. In addition, two molecular structure models of OC1* (reduced iron-based oxygen carrier) and OC2* (Ce-modified Fe/Al reduced oxygen carrier) were established, and the acetone adsorption on OCs* and the H2O dissociation process were simulated with density functional theory (DFT). The analysis showed that the oxygen vacancies generated by Ce-doping and the Al2O3 carrier changed the optimal adsorption sites of acetone and H2O, then promoted the acetone adsorption and H2O dissociation reaction, improved the OCs performance, verifying that OC2 had better HDO performance on acetone. This work provides guidance for the improvement of crude bio-oil upgrading.