A combined experimental and computational study of water-gas shift reaction over rod-shaped Ce0.75 M0.25O2 (M=Ti, Zr, and Mn) supported Cu catalysts
Abstract
Water-gas shift (WGS) reaction over a series of ceria-based mixed oxides supported Cu catalysts was investigated using a combined experimental and theoretical method. The mixed rod-shaped Ce0.75M0.25O2 (M = Ti4+, Zr4+, Mn4+) solid solutions, which majorly expose the (110) and (100) facets, are synthesized by hydrothermal method and used to prepare supported Cu catalysts. We found that the Cu/Ce0.75Ti0.25O2 (Cu-CT) exhibits the highest CO conversion in the temperature range of 150-250 °C among all supported Cu catalysts. This is mainly attributed to (i) good dispersion of Cu; (ii) largest amount of moderate copper oxide; and (iii) strongest Cu-support interaction of Cu-CT. And compared to other mixed metals, periodic density functional theory calculations performed, this work further suggest that the introduction of Ti into CeO2 not only promotes oxygen vacancy formation and CO adsorption, but also facilitates the carboxyl (COOH) formation at the interface of the Cu cluster and the support, which leads to the enhanced catalytic activity of the Cu-CT toward WGS reaction.
- Authors:
-
- Beijing Univ. of Chemical Technology (China). State Key Lab. of Chemical Resource Engineering; Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Inst. for Integrated Catalysis
- Beijing Univ. of Chemical Technology (China). State Key Lab. of Chemical Resource Engineering
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Inst. for Integrated Catalysis
- Publication Date:
- Research Org.:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1413488
- Alternate Identifier(s):
- OSTI ID: 1496274
- Report Number(s):
- PNNL-SA-129864
Journal ID: ISSN 0360-3199; PII: S0360319917339459
- Grant/Contract Number:
- 21476012; 21571012; 91534201; AC0576RL01830
- Resource Type:
- Accepted Manuscript
- Journal Name:
- International Journal of Hydrogen Energy
- Additional Journal Information:
- Journal Volume: 42; Journal Issue: 51; Journal ID: ISSN 0360-3199
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; mixed ceria nanorods; Cu catalysts; water-gas shift reaction; Cu-support interaction; DFT calcuation
Citation Formats
Ren, Zhibo, Peng, Fei, Chen, Biaohua, Mei, Donghai, and Li, Jianwei. A combined experimental and computational study of water-gas shift reaction over rod-shaped Ce0.75 M0.25O2 (M=Ti, Zr, and Mn) supported Cu catalysts. United States: N. p., 2017.
Web. doi:10.1016/J.IJHYDENE.2017.10.047.
Ren, Zhibo, Peng, Fei, Chen, Biaohua, Mei, Donghai, & Li, Jianwei. A combined experimental and computational study of water-gas shift reaction over rod-shaped Ce0.75 M0.25O2 (M=Ti, Zr, and Mn) supported Cu catalysts. United States. https://doi.org/10.1016/J.IJHYDENE.2017.10.047
Ren, Zhibo, Peng, Fei, Chen, Biaohua, Mei, Donghai, and Li, Jianwei. Thu .
"A combined experimental and computational study of water-gas shift reaction over rod-shaped Ce0.75 M0.25O2 (M=Ti, Zr, and Mn) supported Cu catalysts". United States. https://doi.org/10.1016/J.IJHYDENE.2017.10.047. https://www.osti.gov/servlets/purl/1413488.
@article{osti_1413488,
title = {A combined experimental and computational study of water-gas shift reaction over rod-shaped Ce0.75 M0.25O2 (M=Ti, Zr, and Mn) supported Cu catalysts},
author = {Ren, Zhibo and Peng, Fei and Chen, Biaohua and Mei, Donghai and Li, Jianwei},
abstractNote = {Water-gas shift (WGS) reaction over a series of ceria-based mixed oxides supported Cu catalysts was investigated using a combined experimental and theoretical method. The mixed rod-shaped Ce0.75M0.25O2 (M = Ti4+, Zr4+, Mn4+) solid solutions, which majorly expose the (110) and (100) facets, are synthesized by hydrothermal method and used to prepare supported Cu catalysts. We found that the Cu/Ce0.75Ti0.25O2 (Cu-CT) exhibits the highest CO conversion in the temperature range of 150-250 °C among all supported Cu catalysts. This is mainly attributed to (i) good dispersion of Cu; (ii) largest amount of moderate copper oxide; and (iii) strongest Cu-support interaction of Cu-CT. And compared to other mixed metals, periodic density functional theory calculations performed, this work further suggest that the introduction of Ti into CeO2 not only promotes oxygen vacancy formation and CO adsorption, but also facilitates the carboxyl (COOH) formation at the interface of the Cu cluster and the support, which leads to the enhanced catalytic activity of the Cu-CT toward WGS reaction.},
doi = {10.1016/J.IJHYDENE.2017.10.047},
journal = {International Journal of Hydrogen Energy},
number = 51,
volume = 42,
place = {United States},
year = {Thu Nov 02 00:00:00 EDT 2017},
month = {Thu Nov 02 00:00:00 EDT 2017}
}
Web of Science
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Works referencing / citing this record:
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