Cu2O(100) surface as an active site for catalytic furfural hydrogenation
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- Cu2O(100) surface as an active site for catalytic furfural hydrogenation
- Lee, Jihyeon; Seo, Ji Hui; Nguyen-Huy, Chinh; Yang, Euiseob; Lee, Jun Gyeong; Lee, Hojeong; Jang, Eun Jeong; Kwak, Ja Hun; Lee, Jun Hee; Lee, Hosik; An, Kwangjin
- Issue Date
- APPLIED CATALYSIS B-ENVIRONMENTAL, pp.119576
- 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 H-2 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 H-2 molecule. To correlate the DFT results with catalytic ex-periments, 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.
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