Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity
MXenes are two-dimensional nanomaterials isolated from MAX phases by selective extraction of the A component-a p-block element. The MAX exfoliation energy, Eexf, is considered a chemical descriptor of the MXene synthesizability. Here, we show, by density functional theory (DFT) estimations of Eexf v...
| Authors: | , , , |
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| Format: | article |
| Status: | Published version |
| Publication Date: | 2021 |
| Country: | España |
| Institution: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repository: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:2445/176129 |
| Online Access: | https://hdl.handle.net/2445/176129 |
| Access Level: | Open access |
| Keyword: | Materials nanoestructurats Teoria del funcional de densitat Nanostructured materials Density functionals |
| Summary: | MXenes are two-dimensional nanomaterials isolated from MAX phases by selective extraction of the A component-a p-block element. The MAX exfoliation energy, Eexf, is considered a chemical descriptor of the MXene synthesizability. Here, we show, by density functional theory (DFT) estimations of Eexf values for 486 different MAX phases, that Eexf decreases (i) when MAX is a nitride, (ii) when going along a metal M component d series, (iii) when going down a p-block A element group, and (iv) when having thicker MXenes. Furthermore, Eexf is found to bias, even to govern, the surface chemical activity, evaluated here on the CO2 adsorption strength, so that more unstable MXenes, displaying larger Eexf values, display a stronger attachment of species upon. |
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