Adsorption of oxygenates on copper oxides : a periodic DFT study
A Hubbard parameter of 7 eV correctly describes the oxidation enthalpy and band gap of CuO.Methylglyoxal can be chemisorbed and activated over the CuO(111) surface to finally achieve lactic acid. A study of the adsorption modes of glycerol and lactic acid is needed before starting the reactionmechan...
| প্রধান লেখক: | , , , |
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| বিন্যাস: | Documento de Conferencia |
| ভাষা: | spa |
| প্রকাশিত: |
2021
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| অনলাইন ব্যবহার করুন: | http://repositorio.uptc.edu.co/handle/001/6615 |
| সংক্ষিপ্ত: | A Hubbard parameter of 7 eV correctly describes the oxidation enthalpy and band gap of CuO.Methylglyoxal can be chemisorbed and activated over the CuO(111) surface to finally achieve lactic acid. A study of the adsorption modes of glycerol and lactic acid is needed before starting the reactionmechanism. A comparison between CuO and Cu2O could help to understand the high conversion andselectivity of glycerol towards lactic acid. |
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