Publication date: Mar 17, 2021
Reducing and/or utilizing CO2 in the atmosphere is mandatory to decrease its negative effects as greenhouse gas. The reverse water gas shift reaction (rWGS) is one of the most promising routes for CO2 valorization. Here, we show that Ni/La-doped ceria catalysts, prepared by the solution combustion synthesis method, has an excellent catalytic performance per unit mass of catalyst. Structure-activity correlations obtained using a combination of different techniques such as X-ray and neutron diffraction, Raman spectroscopy, in-situ NAP-XPS, Electron Microscopy, and catalytic testing, point out to optimum values for the Ni loading and the La proportion. Density functional theory calculations of the elementary steps of the reaction on model Ni/ceria catalysts aid toward the microscopic understanding of the active sites nature. Metallic Ni activates H2 dissociation and a certain La doping maximizes Ce3+ sites, which supplies greater available oxygen to form H2O. These findings are essential for the rational design of highly efficient and selective rWGS catalysts.
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README.txt
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1.8 KiB | README text |
references.zip
MD5md5:66f496f45ffc9e3dd457d5a7bb900462
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1012.2 KiB | DFT calculations corresponding to the models of Ni4 nanoclusters on CeO2(111) and Ce2O3(0001) and Ni(111) surface, and calculations of H2O, CO, CO2 and H2 molecules in gas phase. |
CO2_to_CO+O.zip
MD5md5:d049738fdf811a6259fc59bad060629a
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22.1 MiB | Initial state (IS), the final state (FS) and the transition state (TS) for carbon dioxide dissociation pathway on Ni4.CeO2(111), Ni4.Ce2O3(0001) and Ni(111). |
H2_to_H+H.zip
MD5md5:d3f6bbee46ca8627715c9445c0a745fc
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15.4 MiB | Initial state (IS), the final state (FS) and the transition state (TS) for hydrogen dissociation pathway on Ni4.CeO2(111), Ni4.Ce2O3(0001) and Ni(111). |
H_diffusion.zip
MD5md5:325db25d33898cfb1e5d7b2dca6a5976
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13.7 MiB | Initial state (IS), the final state (FS) and the transition state (TS) for hydrogen diffusion pathway on Ni4.CeO2(111) and Ni4.Ce2O3(0001). |
2021.43 (version v1) [This version] | Mar 17, 2021 | DOI10.24435/materialscloud:dc-46 |