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- W2808040244 abstract "The first principle calculations with on-site Coulomb repulsion U terms were carried out to investigate the 5-hydroxymethylfurfural (HMF) adsorption on the CuO(1 1 1) and Co3O4(1 1 0) surfaces, two widely used oxidation catalysts. The adsorption of HMF molecule is energetically favoured in both cases, and HMF is more inclined to bridge adsorption via hydroxyl and formyl groups binding with surface O and metal sites. Moreover, the adsorption energy relies on both the coordination type of surface lattice oxygen to which the H atom binds and the formation of H-bond involving hydroxyl and formyl groups on the adsorbed HMF. Also, the hydroxyl OH bond breaking is very easy and is likely to be the first step in HMF oxidation, and then the OH insertion reaction to produce 2,5-furandicarboxylic acid (FDCA). The corresponding experimental results also show that the CuO and Co3O4 surfaces are promising candidate catalysts." @default.
- W2808040244 created "2018-06-21" @default.
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- W2808040244 date "2018-10-01" @default.
- W2808040244 modified "2023-10-17" @default.
- W2808040244 title "Activation of formyl C H and hydroxyl O H bonds in HMF by the CuO(1 1 1) and Co3O4(1 1 0) surfaces: A DFT study" @default.
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- W2808040244 doi "https://doi.org/10.1016/j.apsusc.2018.06.120" @default.
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