Publication date: Jun 16, 2023
The anharmonic infrared spectrum of adsorbed CO is simulated using density functional theory (DFT) to gain insight into the nature of Pd nanoparticles (NPs) supported on ceria. The authors systematically determine how the simulated infrared spectra are affected by CO coverage, NP size (0.5–1.5 nm), NP morphology (octahedral, icosahedral), and metal-support contact angle, by exploring a diversity of realistic models inspired by ab initio molecular dynamics.
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File name | Size | Description |
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NANOPARTICLES.zip
MD5md5:59a1bddcb5420f99a245f1a9e89e88c0
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63.4 KiB | Structures of isolated Pd13 and Pd147 nanoparticles. |
Pd_SURFACES.zip
MD5md5:7506eb3c03c2f1db77ceee0311f5fc7b
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20.8 KiB | Structures of Pd(111) and Pd(100) surfaces. |
ON_CERIA.zip
MD5md5:951936e8e802568c2dbc31401bf3c105
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136.2 KiB | Structures of Pd single atoms, small clusters (Pd2-3) and nanoparticles (Pd13, Pd147) supported on CeO2(111). |
README.txt
MD5md5:10cf844e50cdca86a13f434256f7f375
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328 Bytes | README file |
2023.95 (version v1) [This version] | Jun 16, 2023 | DOI10.24435/materialscloud:5w-g1 |