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| Title: | Au-111-3x3-CO2-K+-el-06-1e |
| Authors: | Dattila, Federico |
| Keywords: | CO₂ activation Cation Explicit solvation Electrochemical CO₂ reduction Charged supercell Gold Water molecules Electric field |
| Issue Date: | 16-Apr-2022 |
| Publisher: | Institute of Chemical Research of Catalonia Politecnico di Torino |
| Description: | CO2 adsorption on Au(111) 3x3 in presence of a K+ solvated cation at electric field -0.6 V/Å and 1 extra electron in the simulation cell. |
| URI: | https://iochem-bd.iciq.es/browse/handle/100/39488 |
| Appears in Collections: | Benchmark-cation-effect-CO2-reduction - DOI: 10.19061/iochem-bd-1-243 |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/39488
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