A theoretical study on hydrodeoxygenation of phenol over MoS2 supported single-atom Fe catalyst

Catalytic hydrodeoxygenation (HDO) is a fundamental process for bio-oil upgrading. The implementation at the commercial scale of this technology, however, is limited by the development of catalysts. This study presents MoS2-supported single-atom Fe ([email protected]2) catalyst for bio-oil HDO. The geometry structures, adsorption behaviors, and deoxygenation process of phenol on the [email protected]2 surface are studied using Density Functional Theory (DFT). We investigated six possible reaction pathways involving almost all elementary reactions to provide an in-depth description of phenol deoxygenation that produce benzene and water on the [email protected]2 surface. By systemically comparing the reaction energy barriers, the best deoxygenation pathway is obtained, whose mechanism is partial hydrogenation followed by dehydration, i.e. PHDO2. In addition, we found that Fe anchored at S vacancy is more favorite to absorb and active phenol. It is expected that our research can make quite a few contributions to bio-oil upgrading.