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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Wu, Tiantian | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-11-06T07:20:29Z | - |
| dc.date.available | 2023-11-06T07:20:29Z | - |
| dc.date.created | 2023-11-06T08:20:26.66+01:00 | - |
| dc.date.issued | 2023-11-06T08:20:26.66+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/313017 | - |
| dc.description | 2Pd-CeO2 is built by substituting one Ce4+ with two Pd2+, with one Pd coordinated with for oxygen while the other Pd is under-coordinated. | - |
| dc.publisher | Xi'an Jiaotong University | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-301 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | 2Pd-CeO2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-11-06T07:20:29Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -430.37901769 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Ce17O36Pd2 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Creating_under_Coordinated_Dual-Atom_Sites_on_CeO2_for_CO2RR - DOI: 10.19061/iochem-bd-6-301 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/313017
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