BROWSE

Related Researcher

Author's Photo

Kwak, Ja Hun
Molecular Catalysis lab
Research Interests
  • Heterogeneous catalysis, molecular catalysis, ASlumima, zeolites

ITEM VIEW & DOWNLOAD

Cu2O(100) surface as an active site for catalytic furfural hydrogenation

Cited 0 times inthomson ciCited 0 times inthomson ci
Title
Cu2O(100) surface as an active site for catalytic furfural hydrogenation
Author
Lee, JihyeonSeo, Ji HuiNguyen-Huy, ChinhYang, EuiseobLee, Jun GyeongLee, HojeongJang, Eun JeongKwak, Ja HunLee, Jun HeeLee, HosikAn, Kwangjin
Issue Date
2020-09
Publisher
ELSEVIER
Citation
APPLIED CATALYSIS B-ENVIRONMENTAL, pp.119576
Abstract
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.
URI
https://scholarworks.unist.ac.kr/handle/201301/48875
URL
https://www.sciencedirect.com/science/article/pii/S0926337320309917?via%3Dihub
DOI
10.1016/j.apcatb.2020.119576
ISSN
0926-3373
Appears in Collections:
ECHE_Journal Papers
Files in This Item:
There are no files associated with this item.

find_unist can give you direct access to the published full text of this article. (UNISTARs only)

Show full item record

qrcode

  • mendeley

    citeulike

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

MENU