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Theoretical Investigation Of The Biomass Conversion On Transition Metal Surfaces Based On Density Functional Theory Calculations And Machine Learning, Wenqiang Yang

Theses and Dissertations

During the past decades, heterogenous catalyzed conversion of biomass to hydrocarbons with similar or identical properties to conventional fossil fuels has gained significantly academic and industrial interest. However, the conventional heterogeneous catalysts such as sulfided NiMo/Al₂O₃ and CoMo/Al₂O₃ used have various drawbacks, such as short catalyst lifetime and high sulfur content of product. To overcome the limitations of the conventional sulfided catalysts, new catalysts must be developed, which requires a better understanding of the reaction mechanism of the biomass conversion. Based on density functional theory, in this thesis, we reported a computational calculation study …