First-Principles Study of Spinel MgTiS2 as a Cathode Material
نویسندگان
چکیده
منابع مشابه
First-Principles Studies on the Structural Stability of Spinel ZnCo2O4 as an Electrode Material for Lithium-ion Batteries
Systematic first principles calculations were performed for ZnCo2O4 to clarify its structural and electronic properties, and particularly the structural stability as an electrode material for lithium-ion batteries. For samples with low Li concentration, e.g., LinZnCo2O4 with n < 1, Li atoms take the center of oxygen octahedra and may diffuse rapidly. Structure distortions and volume expansions ...
متن کاملLinear-scaling first-principles study of a quasicrystalline molecular material
Quasicrystals exhibit long range order without translational periodicity by siting their constituent atoms on the nodes of a quasiperiodic tiling. Zhou and Harris [Z. Zhou, K.D.M. Harris, ChemPhysChem 7 (2006) 1649] have proposed engineering a 2D molecular quasicrystal where each node of a Penrose tiling is occupied by a discrete molecule, the 10,5-coronene. First-principles quantum-mechanical ...
متن کاملLow-Temperature Structure and Magnetic Properties of the Spinel LiMn2O4: A Frustrated Antiferromagnet and Cathode Material
Powder neutron diffraction has been used to study the nature of the structural transition away from the Fd3m cubic structure upon cooling below ∼285 K in the spinel LiMn2O4. We report powder data taken between 10 K and 333 K and propose a large cell tetragonal structure in space group I41/amd for the material at 100 K. While complete segregation of the Mn3+ and Mn4+ ions is not possible in this...
متن کاملSynthesis and Characterization of LiMnPO4/Carbon Nanocomposite Material as Cathode Material
Development of an eco-friendly, low cost and high energy density LiMnPO4 cathode material has attracted much attention due to its high operating voltage vs. Li falling within the electrochemical stability window of conventional electrolyte solutions and offers more safety features due to the presence of a strong P-O covalent bond.Synthesis of battery materials integrates the...
متن کاملA high performance lithium-ion battery using LiNa0.02K0.01FePO4/C as cathode material and anatase TiO2 nanotube arrays as anode material
In this paper we report on a lithium ion battery (LIB) based on improved olivine lithium iron phosphate/carbon (LiFePO4/C) as cathode material and LiNa0.02K0.01FePO4/C synthesized by sol-gel method and TiO2 nanotube arrays (TNAs) with an anatase phasesynthesized through anodization of Ti foil as an anode electrode. Crystallographic structure and surface morphology of the cathode and anode mate...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Chemistry of Materials
سال: 2018
ISSN: 0897-4756,1520-5002
DOI: 10.1021/acs.chemmater.8b00552