Doping effect on the anode material capability of 2D Bn nanosheets
Başlık:
Doping effect on the anode material capability of 2D Bn nanosheets
Yazar:
Özdemir, Mustafa Coşkun, author.
Yazar Ek Girişi:
Fiziksel Tanımlama:
x, 64 leaves: illustrarions, charts; 29 cm + 1 computer laser optical disc.
Özet:
In this thesis, the potential of BNN surfaces doped with Al, Cl, Co, Fe, Ga, O, P, and S atoms as anode materials in K, Li, Mg, and Na ion batteries was investigated. Semi-empirical tight-binding combined with meta-dynamics methods and density functional theory were utilized to discover these properties. The effects of doping atoms on the electronic structure and geometry of BNN surfaces were also studied. Changes in the electronic structure and conductivity were reported by examining the HOMO-LUMO orbitals and the energy differences between these orbitals. Using previously reported experimental data and examining similar studies from the literature, the atoms to be doped were chosen. While vacancies at the sites of boron atoms in single-layer boron-nitride nanosheets were observed, vacancies formed by nitrogen atoms were not observed, indicating that boron vacancies are much more likely for the doping position. So That doping was ferformed on the boron atom. The level of quantum calculations used in this work was validated usung experimental data. B3LYP/def2-SVP/D4/gCP level of theory is used for all calculations for BNN-nanosheets studied in this thesis. The bond lengths and the HOMO-LUMO energy difference were found to be nearly the same as the experimental data. The conductivity of the BNN surface was increased with the doping process. However, significant improvements are followed by doping of cobalt, iron, and sulfur atoms with 35%, 34%, and 26% alteration, respectively. For a suitable battery manufacture, the potential anode material should offer structures with high theodetical specific capacity, low anode electrode voltage, and minimal volume change between charged/discharged states. It was observed that none of the doped-BNN surfaces involved in this study were suitable for the use of anode material in magnesium ion batteries. On the other hand, they can be used as a negative electrode for potassium ion batteries. On the other hand, they can be used as a negative electrode fgor potassium, lithium, and sodium batteries. Their capacity in lithium is better than Na and K batteries. our results suggest that most of the doped BNN surface with ions studied in this thesis could be used as anode materials. However, none of them owns a better battery capacity than classic lithium batteries.
Yazar Ek Girişi:
Tüzel Kişi Ek Girişi:
Tek Biçim Eser Adı:
Thesis (Master)-- İzmir Institute of Technology: Chemistry
İzmir Institute of Technology: Chemistry (Master).
Elektronik Erişim:
Access to Electronic Versiyon.