Monolayer nitrides doped with transition metals as efficient catalysts for water oxidation
| Autor: | Qiuhua Liang, Geert Brocks, Anja Bieberle-Hütter, X. Q. Zhang |
|---|---|
| Přispěvatelé: | Computational Materials Science, Center for Computational Energy Research, Electronic Structure Materials |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Materials science
UT-Hybrid-D chemistry.chemical_element 02 engineering and technology Overpotential 010402 general chemistry Photochemistry 01 natural sciences Catalysis Transition metal SDG 7 - Affordable and Clean Energy Physical and Theoretical Chemistry Dopant Oxygen evolution 021001 nanoscience & nanotechnology 22/4 OA procedure 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Nickel General Energy chemistry Water splitting Density functional theory 0210 nano-technology SDG 7 – Betaalbare en schone energie |
| Zdroj: | Journal of Physical Chemistry C, The, 123, 26289-26298 Journal of physical chemistry C, 123(43), 26289-26298. American Chemical Society Journal of Physical Chemistry C, 123(43), 26289-26298. American Chemical Society |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | Exploration of precious-metal-free catalysts for water splitting is of great importance in developing renewable energy conversion and storage technologies. In this paper, on the basis of density functional theory calculations, we reveal the link between the oxygen evolution reaction (OER) activities and the electronic properties of pure and first-row transition-metal (TM)-doped AlN and GaN two-dimensional monolayers. We find that Ni-doped layers are singularly appealing because they lead to a low overpotential (0.4 V). Early TM dopants are not suited for the OER because they bind the intermediate species OH or O too strongly, which leads to very large overpotentials, or no OER activity at all. The late TM dopants Cu and Zn show less or no OER activity as they bind the intermediate species too weakly. Although in many cases the overpotential can be traced back to an OOH intermediate species being adsorbed too weakly compared to an OH species, the Ni dopant breaks this rule by stabilizing the OOH adsorbant. The stabilization can be correlated with a switch from a high-spin to a low-spin state of the dopant atom. This ability to change spin states offers an exciting ingredient for the design of OER catalysts. |
| Databáze: | OpenAIRE |
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