Abstract
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 (Fe@MoS2) catalyst for bio-oil HDO. The geometry structures, adsorption behaviors, and deoxygenation process of phenol on the Fe@MoS2 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 Fe@MoS2 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.
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