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The mechanism of the initial reactions in the acid-catalytic conversion of d-xylose/d-xylulose to furfural was studied with density functional theory. The reactions included mutual transformations among d-xylose, d-xylulose and the intermediate of 1,2-enediol. The catalytic performances of several acids including H2SO4, HNO3, HCl, HBr and HI, and the solvent effects of water and THF (tetrahydrofuran) were studied. A simplified kinetic model of the d-xylose/d-xylulose-to-furfural conversion in water solvent was built, with the assumption