Cu2O(100) surface as an active site for catalytic furfural hydrogenation
| Autor: | Ji Hui Seo, Euiseob Yang, Hojeong Lee, Jihyeon Lee, Kwangjin An, Jun Gyeong Lee, Eun Jeong Jang, Chinh Nguyen-Huy, Ja Hun Kwak, Hosik Lee, Jun Hee Lee |
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| Rok vydání: | 2021 |
| Předmět: |
biology
Process Chemistry and Technology Active site chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Furfural 01 natural sciences Copper Catalysis Dissociation (chemistry) 0104 chemical sciences chemistry.chemical_compound Adsorption chemistry biology.protein Molecule Physical chemistry Density functional theory 0210 nano-technology General Environmental Science |
| Zdroj: | Applied Catalysis B: Environmental. 282:119576 |
| ISSN: | 0926-3373 |
| DOI: | 10.1016/j.apcatb.2020.119576 |
| Popis: | In order to investigate the major active site of Cu-based catalysts in furfural (FAL) hydrogenation, theoretical calculations were combined with empirical analyses. The adsorption of FAL and H2 on the Cu(111), CuO(100), and Cu2O(100) surfaces was compared based on density functional theory (DFT) calculations. The migration barrier of the dissociatively adsorbed H atoms on different surfaces was also calculated. It is demonstrated that the Cu2O(100) surface has the largest FAL adsorption energy of 1.63 eV and an appropriate Cu‒Cu distance for adsorption and preferential dissociation of the H2 molecule. To correlate the DFT results with catalytic experiments, mesoporous copper oxides (m-CuO) were prepared under controlled reduction conditions. The overall activity of the m-CuO catalysts is determined by the concentration of exposed Cu+. The combined results from DFT calculations and experiments show that Cu2O is a major active species promoting the high activity of FAL hydrogenation. |
| Databáze: | OpenAIRE |
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