Achieving Fast Kinetics and Enhanced Li Storage Capacity for Ti3C2O2 by Intercalation of Quinone Molecules
| Autor: | Deniz Çakır, Ilker Demiroglu, Edirisuriya M. D. Siriwardane, Cem Sevik |
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| Přispěvatelé: | Anadolu Üniversitesi, Mühendislik Fakültesi, Makine Mühendisliği Bölümü, Sevik, Cem |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Diffusion barrier Bilayer Diffusion Intercalation (chemistry) Energy Engineering and Power Technology chemistry.chemical_element Mxenes Quinone Molecules Ion chemistry Materials Chemistry Electrochemistry Chemical Engineering (miscellaneous) Molecule Physical chemistry Lithium Li-Ion Batteries First-Principles Calculations Electrical and Electronic Engineering Pillared Structures Interlayer Engineering MXenes Ti3C2O2 |
| Popis: | WOS: 000459948900037 Using first-principles calculations, we demonstrated that high lithium storage capacity and fast kinetics are achieved for Ti3C2O2 by preintercalating organic molecules. As a proof-of-concept, two different quinone molecules, namely 1,4-benzoquinone (C6H4O2) and tetrafluoro-1,4-benzoquinone (C6F4O2) were selected as the molecular linkers to demonstrate the feasibility of this interlayer engineering strategy for energy storage. As compared to Ti3C2O2 bilayer without linker molecules, our pillared structures facilitate a much faster ion transport, promising a higher charge/discharge rate for Li. For example, while the diffusion barrier of a single Li ion within pristine Ti3C2O2 bilayer is at least 1.0 eV, it becomes 0.3 eV in pillared structures, which is comparable and even lower than that of commercial materials. At high Li concentrations, the calculated diffusion barriers are as low as 0.4 eV. Out-of-plane migration of Li ions is hindered due to large barrier energy with a value of around 1-1.35 eV. Concerning storage capacity, we can only intercalate one monolayer of Li within pristine Ti3C2O2 bilayer. In contrast, pillared structures offer significantly higher storage capacity. Our calculations showed that at least two layers of Li can be intercalated between Ti3C2O2 layers without forming bulk Li and losing the pillared structure upon Li loading/unloading. A small change in the in-plane lattice parameters ( University of North Dakota Early Career Award [20622-4000-02624]; ND EPSCoR through NSF Grant [OIA-1355466]; U.S. Department of Energy, Office of Science [DE-AC02-06CH11357] Computer resources used in this work is provided by Computational Research Center (HPC-Linux cluster) at University of North Dakota. A part of this work was supported by University of North Dakota Early Career Award (Grant 20622-4000-02624). We also acknowledge financial support from ND EPSCoR through NSF Grant OIA-1355466. This work was performed in part at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. Department of Energy, Office of Science, under contract no. DE-AC02-06CH11357. |
| Databáze: | OpenAIRE |
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