Low-activated Li-ion mobility and metal to semiconductor transition in CdP2@Li phases
نویسنده
چکیده
Professur für Synthese und Charakterisieru Lichtenbergstraße 4, 85747 Garching, Germ +49 89 289 13762; Tel: +49 89 289 13110 Fakultät für Chemie und Pharmazie, Unive 93040 Regensburg, Germany. E-mail: rich 941 943 4983; Tel: +49 941 943 4552 Professur für Chemische Physik funktion Universität Augsburg, Universitätsstr. 1, 86 [email protected]; Fax: +49 † Electronic supplementary information heavy atom structures, details concernin conductivity measurements and details calculations. See DOI: 10.1039/c5ta00471c Cite this: J. Mater. Chem. A, 2015, 3, 6484
منابع مشابه
Theoretical Assessment of the First Cycle Transition, Structural Stability and Electrochemical Properties of Li2FeSiO4 as a Cathode Material for Li-ion Battery
Lithium iron orthosilicate (Li2FeSiO4) with Pmn21 space group is theoritically investigated as a chathode material of Li-ion batteries using density functional theory (DFT) calculations. PBE-GGA (+USIC), WC-GGA, L(S)DA (+USIC) and mBJ+LDA(GGA) methods under spin-polarization ferromagnetic (FM) and anti-ferromagnetic (AFM) procedure are used to investigate the material properties, includin...
متن کاملEvaluating Electrical Properties, Band Gaps and Rate Capability of Li2MSiO4 (M= Mn, Fe, Co, Ni) Cathode Materials Using DOS Diagrams
In this study, theoretical investigations of Li2MSiO4 family cathode materials, including Li2MnSiO4, Li2FeSiO4, Li2CoSiO4, and Li2NiSiO4 are performed using density functional theory (DFT), by GGA and GGA+U methods. The materials properties including electrical conductivity and rate cap...
متن کاملPlumbum(II) and Zinc(II) Complexes with 5-Chlorosalicylic Acid: Structure and Propertie
Abstract: Two new transition metal complexes, containing the acidic ligand 5-chlorosalicylic acid (H2L5), and 1,10-phenanthroline(phen) and 1,3-Di(4-pyridyl)propane (bpp) as secondary ligands are reported. They are formulated as {[Pb(HL5)2(phen)(H2O)]·H2O}n(1), [Zn2(HL5)4(bpp)2]n(2). All the complexes are characterized by single-crystal X-ray diffractions. Compoud 1 crystallizes in the triclini...
متن کاملEffects of Al-doping on the properties of Li–Mn–Ni–O cathode materials for Li-ion batteries: an ab initio study
The key properties of a successful cathode material, such as the structural stability during delithiation, the battery voltage, and the Li mobility, were investigated for Al-doped Li–Mn–Ni oxide structures, using density-functional theory and the nudged-elastic band method. The rhombohedral layered structure of LiMn0.5Ni0.5O2 with zigzag and flower arrangements of transition metal atoms as well...
متن کاملA comparison of destabilization mechanisms of the layered Na(x)MO2 and Li(x)MO2 compounds upon alkali de-intercalation.
To understand the difference in reversible energy storage capacity between the O3-type layered Na and Li compounds, we use first principles calculations to study and contrast the effect of two well-known destabilization mechanisms, transformation into the spinel-type structures and cation mixing due to transition metal migration. This study is performed on the layered oxides at the A(0.5)MO(2) ...
متن کامل