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...
| Main Authors: | , , , |
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| Format: | Documento de Conferencia |
| Language: | spa |
| Published: |
2021
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| Online Access: | http://repositorio.uptc.edu.co/handle/001/6615 |
| _version_ | 1801705885195567104 |
|---|---|
| author | Hernández, Diana Jiménez Orozco, Carlos Montillo, Sebastian Montoya, Alejandro |
| author_facet | Hernández, Diana Jiménez Orozco, Carlos Montillo, Sebastian Montoya, Alejandro |
| author_sort | Hernández, Diana |
| collection | DSpace |
| description | 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. |
| format | Documento de Conferencia |
| id | repositorio.uptc.edu.co-001-6615 |
| institution | Repositorio Institucional UPTC |
| language | spa |
| publishDate | 2021 |
| record_format | dspace |
| spelling | repositorio.uptc.edu.co-001-66152023-05-10T20:17:13Z Adsorption of oxygenates on copper oxides : a periodic DFT study Hernández, Diana Jiménez Orozco, Carlos Montillo, Sebastian Montoya, Alejandro 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. 2021-12-21T18:04:09Z 2021-12-21T18:04:09Z 2018-04-06 Documento de Conferencia http://purl.org/coar/resource_type/c_8544 info:eu-repo/semantics/conferenceObject info:eu-repo/semantics/publishedVersion Text http://purl.org/coar/version/c_970fb48d4fbd8a85 http://repositorio.uptc.edu.co/handle/001/6615 2219 instname:Universidad Pedagogica y Tecnologica de Colombia reponame:Repositorio de la Universidad Pedagogica y Tecnologica de Colombia repourl:https://repositorio.uptc.edu.co/ spa Simposio Colombiano de Catálisis - 2017 https://rdigitales.uptc.edu.co/memorias/index.php/catalasis/catalasis/paper/download/2219/2280 https://creativecommons.org/licenses/by-nc-sa/4.0/ info:eu-repo/semantics/openAccess Atribución-NoComercial-CompartirIgual 4.0 Internacional (CC BY-NC-SA 4.0) http://purl.org/coar/access_right/c_14cb application/pdf application/pdf https://rdigitales.uptc.edu.co/memorias/index.php/catalasis/catalasis/paper/view/2219 |
| spellingShingle | Hernández, Diana Jiménez Orozco, Carlos Montillo, Sebastian Montoya, Alejandro Adsorption of oxygenates on copper oxides : a periodic DFT study |
| title | Adsorption of oxygenates on copper oxides : a periodic DFT study |
| title_full | Adsorption of oxygenates on copper oxides : a periodic DFT study |
| title_fullStr | Adsorption of oxygenates on copper oxides : a periodic DFT study |
| title_full_unstemmed | Adsorption of oxygenates on copper oxides : a periodic DFT study |
| title_short | Adsorption of oxygenates on copper oxides : a periodic DFT study |
| title_sort | adsorption of oxygenates on copper oxides a periodic dft study |
| url | http://repositorio.uptc.edu.co/handle/001/6615 |
| work_keys_str_mv | AT hernandezdiana adsorptionofoxygenatesoncopperoxidesaperiodicdftstudy AT jimenezorozcocarlos adsorptionofoxygenatesoncopperoxidesaperiodicdftstudy AT montillosebastian adsorptionofoxygenatesoncopperoxidesaperiodicdftstudy AT montoyaalejandro adsorptionofoxygenatesoncopperoxidesaperiodicdftstudy |
