| Autor: |
Christiansen MAH; Science Institute and Faculty of Physical Sciences, U. of Iceland, 107 Reykjavík, Iceland., Peña-Torres A; Science Institute and Faculty of Physical Sciences, U. of Iceland, 107 Reykjavík, Iceland., Jónsson EÖ; Science Institute and Faculty of Physical Sciences, U. of Iceland, 107 Reykjavík, Iceland., Jónsson H; Science Institute and Faculty of Physical Sciences, U. of Iceland, 107 Reykjavík, Iceland. |
| Jazyk: |
angličtina |
| Zdroj: |
The journal of physical chemistry letters [J Phys Chem Lett] 2024 May 30; Vol. 15 (21), pp. 5654-5658. Date of Electronic Publication: 2024 May 20. |
| DOI: |
10.1021/acs.jpclett.4c00899 |
| Abstrakt: |
Copper is a good CO 2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that an admixture of other elements can help, and computational screening studies have pointed out various promising candidates based on the adsorption of a single CO molecule as a descriptor. Our calculations of CO adsorption on surfaces where a first row transition metal atom replaces a Cu atom show that multiple CO molecules, not just one, bind to the substitutional atom. For Fe, Co, and Ni atoms, a decrease in binding energy is found, but the reverse trend, namely, increasing bond strength, is found for V, Cr, and Mn and the first three CO molecules. Magnetic moment, charge, and position of the substitutional atom are also strongly affected by the CO adsorption in most cases. Magnetic moment is stepwise reduced to zero, and the outward displacement of the substitutional atom increased. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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