TY  - 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 . .