Understanding trends in lithium binding at two-dimensional materials
Само за регистроване кориснике
2018
Чланак у часопису (Објављена верзија)
,
© 2018 American Physical Society
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Layered structure and peculiar electronic properties of two-dimensional (2D) materials foster the concept of utilizing them as main components of lithium-ion batteries. Understanding basic physical mechanisms governing the interaction of Li with 2D crystals is of key importance to succeeding in a rational design of cathode and anode materials with superior functionalities. In this study density functional theory was applied to reveal the microscopic picture of Li interaction with 15 2D crystals, including several transition metal oxides and dichalcogenides, carbides of Group XIV elements, functionalized graphene, silicene, and germanene, as well as black phosphorus and Ti2C MXene. We found that the general trend in Li binding can be estimated from positions of conduction band minima of 2D materials, since the energy of the lowest empty electronic states shows a nice correlation with the strength of Li adsorption. At variance to the majority of studied surfaces where the electron transf...erred from Li is spread across the substrate, in monolayers of carbides of Group XIV elements the interaction with Li and the charge transfer are well localized. This gives rise to their capability to accommodate Li structures with a nearly constant binding energy of alkaline atoms over Li coverages ranging from well-separated adatoms to a full monolayer. © 2018 American Physical Society.
Извор:
Physical Review Materials, 2018, 2, 11, 114007-Финансирање / пројекти:
- Електронске, транспортне и оптичке особине нанофазних материјала (RS-171033)
- Qatar National Research Fund (a member of the Qatar Foundation) through the NPRP Grant (No. 7-665-1-125)
- COST Action (MP1402-HERALD)
- Моделирање и нумеричке симулације сложених вишечестичних система (RS-171017)
DOI: 10.1103/PhysRevMaterials.2.114007
ISSN: 2475-9953
WoS: 000451341300003
Scopus: 2-s2.0-85060628545
URI
https://link.aps.org/doi/10.1103/PhysRevMaterials.2.114007https://vinar.vin.bg.ac.rs/handle/123456789/8046
Колекције
Институција/група
VinčaTY - JOUR AU - Stavrić, Srđan AU - Popović, Zoran S. AU - Šljivančanin, Željko PY - 2018 UR - https://link.aps.org/doi/10.1103/PhysRevMaterials.2.114007 UR - https://vinar.vin.bg.ac.rs/handle/123456789/8046 AB - Layered structure and peculiar electronic properties of two-dimensional (2D) materials foster the concept of utilizing them as main components of lithium-ion batteries. Understanding basic physical mechanisms governing the interaction of Li with 2D crystals is of key importance to succeeding in a rational design of cathode and anode materials with superior functionalities. In this study density functional theory was applied to reveal the microscopic picture of Li interaction with 15 2D crystals, including several transition metal oxides and dichalcogenides, carbides of Group XIV elements, functionalized graphene, silicene, and germanene, as well as black phosphorus and Ti2C MXene. We found that the general trend in Li binding can be estimated from positions of conduction band minima of 2D materials, since the energy of the lowest empty electronic states shows a nice correlation with the strength of Li adsorption. At variance to the majority of studied surfaces where the electron transferred from Li is spread across the substrate, in monolayers of carbides of Group XIV elements the interaction with Li and the charge transfer are well localized. This gives rise to their capability to accommodate Li structures with a nearly constant binding energy of alkaline atoms over Li coverages ranging from well-separated adatoms to a full monolayer. © 2018 American Physical Society. T2 - Physical Review Materials T1 - Understanding trends in lithium binding at two-dimensional materials VL - 2 IS - 11 SP - 114007 DO - 10.1103/PhysRevMaterials.2.114007 ER -
@article{ author = "Stavrić, Srđan and Popović, Zoran S. and Šljivančanin, Željko", year = "2018", abstract = "Layered structure and peculiar electronic properties of two-dimensional (2D) materials foster the concept of utilizing them as main components of lithium-ion batteries. Understanding basic physical mechanisms governing the interaction of Li with 2D crystals is of key importance to succeeding in a rational design of cathode and anode materials with superior functionalities. In this study density functional theory was applied to reveal the microscopic picture of Li interaction with 15 2D crystals, including several transition metal oxides and dichalcogenides, carbides of Group XIV elements, functionalized graphene, silicene, and germanene, as well as black phosphorus and Ti2C MXene. We found that the general trend in Li binding can be estimated from positions of conduction band minima of 2D materials, since the energy of the lowest empty electronic states shows a nice correlation with the strength of Li adsorption. At variance to the majority of studied surfaces where the electron transferred from Li is spread across the substrate, in monolayers of carbides of Group XIV elements the interaction with Li and the charge transfer are well localized. This gives rise to their capability to accommodate Li structures with a nearly constant binding energy of alkaline atoms over Li coverages ranging from well-separated adatoms to a full monolayer. © 2018 American Physical Society.", journal = "Physical Review Materials", title = "Understanding trends in lithium binding at two-dimensional materials", volume = "2", number = "11", pages = "114007", doi = "10.1103/PhysRevMaterials.2.114007" }
Stavrić, S., Popović, Z. S.,& Šljivančanin, Ž.. (2018). Understanding trends in lithium binding at two-dimensional materials. in Physical Review Materials, 2(11), 114007. https://doi.org/10.1103/PhysRevMaterials.2.114007
Stavrić S, Popović ZS, Šljivančanin Ž. Understanding trends in lithium binding at two-dimensional materials. in Physical Review Materials. 2018;2(11):114007. doi:10.1103/PhysRevMaterials.2.114007 .
Stavrić, Srđan, Popović, Zoran S., Šljivančanin, Željko, "Understanding trends in lithium binding at two-dimensional materials" in Physical Review Materials, 2, no. 11 (2018):114007, https://doi.org/10.1103/PhysRevMaterials.2.114007 . .