Catalytic conversion mechanism of guaiacol as the intermediate of lignin catalytic pyrolysis on MgO surface: Density functional theory calculation
Journal of Molecular Liquids(2023)
摘要
•The most stable structures of guaiacol and products on clean and H-adsorbed MgO(100) surfaces are determined.•Hydrogen bond is generated between the O1 atom of guaiacol molecule and the pre-adsorbed H atom.•Hydrogen bond promotes the adsorption of guaiacol molecule on the MgO(100) surface.•The presence of hydrogen atom on the MgO(100) surface can promote the conversion of guaiacol.
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关键词
Guaiacol,Lignin,MgO,Catalytic conversion,Density functional theory
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