ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Single atoms of indium on hafnia enable superior CO2-based methanol synthesis
Journal: Nat. Nanotechnol.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ritopecki, Milica | |
| dc.date.accessioned | 2025-12-02T17:18:48Z | - |
| dc.date.available | 2026-03-02T11:27:00Z | - |
| dc.date.created | 2025-12-02T18:10:00.098224+01:00 | |
| dc.date.issued | 2025-12-02T18:10:00.098224+01:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/109493 | - |
| dc.description.abstract | Band-gap simulation for bulk m-ZrO₂ computed with PBE | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation | Original title: Single atoms of indium on hafnia enable superior CO2-based methanol synthesis DOI: 10.1038/s41565-026-02135-y Journal: Nat. Nanotechnol. | * |
| dc.relation.uri | http://dx.doi.org/10.1038/s41565-026-02135-y | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /Band-gap-characterization/PBE m-ZrO₂-bulk | |
| dc.type | dataset | |
| cml.program.name | vasp | |
| cml.program.version | 5.4.4 | |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | |
| cml.method | DFT | |
| cml.shelltype | Closed shell | |
| cml.energy.value | -115.07736175 | |
| cml.energy.units | eV | |
| cml.formula.generic | O8Zr4 | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | InHfOx_InZrOx - DOI: 10.19061/iochem-bd-1-387 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/109493
Item files in Browse 
HTML5 resume (see conditions inside)