Publication date: May 28, 2020
The ethanol steam reforming reaction, together with the adsorption and decomposition of ethanol was studied on CeO2 and gallium-doped ceria (CeGaOx) by a combined experimental and theoretical approach using infrared spectroscopy (IR), mass spectrometry (MS) and density functional theory (DFT) calculations. At 100 °C, different types of monodentate ethoxy species were identified as standing-up (SU) on Ce4+ and lying-down (LD) on Ce4+ and Ga3+, with the alkyl chain more perpendicular or parallel to the surface, respectively. It is suggested that the incorporation of Ga into the ceria lattice changes the decomposition pathway of LD species, which converts to acetate instead of ethylene, attributed to the increased lattice oxygen lability in the Ce―O―Ga interface upon doping and the propensity to form Ga―H surface species. Under ethanol steam reforming conditions, Ga doping of ceria-based materials has a drastic effect by improving the H2:CO2 ratio, changing the product distribution and reducing coke formation.
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File name | Size | Description |
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README.txt
MD5md5:365dc934acd50dcf88a9557c6b33de13
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1.6 KiB | README text that includes the information of the uploaded files |
references.zip
MD5md5:b37c87195f0d572b0864aeefcd6ba2ae
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4.5 MiB | DFT relaxed states corresponding to ethanol and water in gas phase and more (see README.txt) |
CeO2.non-hydroxylated.surf.zip
MD5md5:5dc14b42abe4115b832bc74dd67182c9
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2.6 MiB | DFT calculations corresponding to the models shown in Figure S6 (3 states): LD, SU and SU.tridentate |
CeO2.hydroxylated.surf.zip
MD5md5:02b56379c700b0624d6cfe250e994d52
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1.4 MiB | DFT calculations corresponding to the models shown in Figure 4 (2 states): LD and SU. |
CeGaO2.hydroxylated.surf.zip
MD5md5:4877c3fda525b0d7521c55448a49ffb2
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66.0 MiB | DFT calculations corresponding to the models shown in Figure S9 (3 states): LD.H.Ce.Ga, LD.H.Ga (also Figure 4c) and SU.H.Ga |
2020.52 (version v1) [This version] | May 28, 2020 | DOI10.24435/materialscloud:jc-rm |