| Yazarlar (4) |
Fatih Ersan
Adnan Menderes Üniversitesi, Türkiye |
|
Hediye Duygu Ozaydin
Türkiye |
Prof. Dr. Gökhan GÖKOĞLU
Karabük Üniversitesi, Türkiye |
|
Ethem Aktürk
Adnan Menderes Üniversitesi, Türkiye |
| Özet |
| It is important to improve the high-efficient anode materials for Li batteries, which require the large capacity, high stability and mobility. In this work, we present the adsorption and diffusion properties of lithium atom on MX 2 (M = Mo, W; X = O, S, Se, Te) transition metal dichalcogenide structures using first principles calculations within density functional theory. All the MX 2 systems considered are semiconductor in bare state with band gaps between 0.93 eV (MoO 2 ) and 1.79 eV (WS 2 ). They turn into metal upon single Li adsorption. Li atom is adsorbed on MoO 2 and WO 2 rather stronger than other systems. The energy barrier for diffusion of single Li on MX 2 varies between 0.15 eV and 0.28 eV which are lower or comparable to that of graphene or silicene. Two Li atoms are preferably adsorbed on MX 2 monolayer symmetrically at opposite sides with high adsorption energy. The increasing number of Li atoms does not remarkably affect the adsorption energy per Li atom. This can be attributed to that Li atoms do not accumulate on certain regions of the surface. The systems under investigation provide insights into exploring electronic properties which are rather adequate for possible applications in Li-ion batteries. |
| Anahtar Kelimeler |
| Density functional theory | Lithium ion batteries | Metal dichalcogenides |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | APPLIED SURFACE SCIENCE |
| Dergi ISSN | 0169-4332 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q1 |
| Makale Dili | İngilizce |
| Basım Tarihi | 12-2017 |
| Cilt No | 425 |
| Sayı | 1 |
| Sayfalar | 301 / 306 |
| Doi Numarası | 10.1016/j.apsusc.2017.07.004 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0169433217319931 |
| Atıf Sayıları | |
| WoS | 62 |
| SCOPUS | 63 |
| Google Scholar | 66 |
