MXenes/graphene heterostructures for Li battery applications: a first principles study
| Autor: | Oguz Gulseren, Cem Sevik, Yierpan Aierken, François M. Peeters, Deniz Çakır |
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| Přispěvatelé: | Gülseren, Oğuz, Anadolu Üniversitesi, Mühendislik Fakültesi, Makine Mühendisliği Bölümü, Sevik, Cem |
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Renewable Energy Sustainability and the Environment Graphene Physics Bilayer Binding energy Stacking Heterojunction 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences law.invention Chemistry Chemical physics law Monolayer Atom General Materials Science 0210 nano-technology MXenes Engineering sciences. Technology |
| Zdroj: | Journal of materials chemistry A : materials for energy and sustainability Journal of Materials Chemistry A |
| ISSN: | 2050-7496 2050-7488 |
| Popis: | WOS: 000423981200049 MXenes are the newest class of two-dimensional (2D) materials, and they offer great potential in a wide range of applications including electronic devices, sensors, and thermoelectric and energy storage materials. In this work, we combined the outstanding electrical conductivity, that is essential for battery applications, of graphene with MXene monolayers (M2CX2 where M = Sc, Ti, V and X = OH, O) to explore its potential in Li battery applications. Through first principles calculations, we determined the stable stacking configurations of M2CX2/graphene bilayer heterostructures and their Li atom intercalation by calculating the Li binding energy, diffusion barrier and voltage. We found that: (1) for the ground state stacking, the interlayer binding is strong, yet the interlayer friction is small; (2) Li binds more strongly to the O-terminated monolayer, bilayer and heterostructure MXene systems when compared with the OHterminated MXenes due to the H+ induced repulsion to the Li atoms. The binding energy of Li decreases as the Li concentration increases due to enhanced repulsive interaction between the positively charged Li ions; (3) Ti2CO2/graphene and V2CO2/graphene heterostructures exhibit large Li atom binding energies making them the most promising candidates for battery applications. When fully loaded with Li atoms, the binding energy is -1.43 eV per Li atom and -1.78 eV per Li atom for Ti2CO2/graphene and V2CO2/graphene, respectively. These two heterostructures exhibit a nice compromise between storage capacity and kinetics. For example, the diffusion barrier of Li in Ti2CO2/graphene is around 0.3 eV which is comparable to that of graphite. Additionally, the calculated average voltages are 1.49 V and 1.93 V for Ti2CO2/graphene and V2CO2/graphene structures, respectively; (4) a small change in the in-plane lattice parameters ( Scientific and Technological Research Council of Turkey (TUBITAK); FWO-Flanders; Flemish Science Foundation (FWO-Vl); Methusalem foundation of the Flemish government; Hercules foundation; TUBITAK [115F024, 116F080]; BAGEP Award of the Science Academy This work was supported by the bilateral project between the Scientific and Technological Research Council of Turkey (TUBITAK) and FWO-Flanders, Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by the TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. We acknowledge the support from the TUBITAK (Grant No. 115F024 and 116F080). Part of this work was supported by the BAGEP Award of the Science Academy. |
| Databáze: | OpenAIRE |
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