Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides

Download

index.pdf

Date

1997-07-15

Author

Aydınol, Mehmet Kadri
Ceder, Gerbrand
Cho, Kang
Joannopoulos, John

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

155
views

0
downloads

A study of the average voltage to intercalate lithium in various metal oxides is presented. By combining the ab initio pseudopotential method with basic thermodynamics the average intercalation voltage can be predicted without the need for experimental data. This procedure is used to systematically study the effect of metal chemistry, anion chemistry, and structure. It is found that Li is fully ionized in the intercalated compounds with its charge transferred to the anion and to the metal. The substantial charge transfer to the anion is responsible for the large voltage difference between oxides, sulfides, and selenides. Ionic relaxation, as a result of Li intercalation, causes nonrigid-band effects in the density of states of these materials. Suggestions for compounds that may have a substantially larger voltage than currently used materials are also presented.

Subject Keywords

Electronic-structure, Linio2, Licuo2, Batteries, Lixni2-Xo2, Transition, Cells, Model, Systems, Neutron-diffraction

URI

https://hdl.handle.net/11511/44083

Journal

PHYSICAL REVIEW B

DOI

https://doi.org/10.1103/physrevb.56.1354

Collections

Department of Metallurgical and Materials Engineering, Article

Suggestions

OpenMETU
Core

Ab initio calculation of the intercalation voltage of lithium transitionmetal oxide electrodes for rechargeable batteries Aydınol, Mehmet Kadri; Ceder, Gerbrand (1997-10-01) A first-principle's method to predict the intercalation voltage for lithium in metal oxides is presented. Although the intercalation voltage for lithium is often related to aspects of the electronic structure, this voltage can only be accurately calculated from the lithium chemical potential in the anode and cathode. Using the pseudopotential technique the average intercalation voltage of LiMO2 cathodes is computed for M = Ti, V, Co, Ni and Cu. Although no experimental data are used as input, agreement with...
Ab initio calculation of the LixCoO2 phase diagram Van Der Ven, Anton; Aydınol, Mehmet Kadri; Ceder, Gerbrand (1998-01-01) The electrochemical properties of the layered intercalation compound LiCoO2 used as a cathode in Li batteries have been investigated extensively in the past 15 years. Despite this research, little is known about the nature and thermodynamic driving forces for the phase transformations that occur as the Li concentration is varied. In this work, the phase diagram of LixCoO2 is calculated from first principles for x ranging from 0 to 1. Our calculations indicate that there is a tendency for Li ordering at x = ...
AB initio modelling of materials proper ties for catalytic and device applications Şensoy, Mehmet Gökhan; Toffoli, Hande; Toffoli, Daniele; Department of Physics (2017) The first-principles computations based on density functional theory is used to study the adsorption properties and the activation of CO, CO2 and H2O on gamma-Al2O3(100) surface. A systematic study has been conducted to identify the most stable adsorption sites for both mono- and di-atomic Pt clusters. Several stable adsorption geometries have been identified for the species as well as introduces their interaction with Pt clusters and the support. In this context, analysis of the adsorption properties allow...
Thin-film transistors based on poly, (3,3 '''-dialkyl-quarterthiophene) and zinc oxide nanowires with improved ambient stability Vieira, Sara M. C.; Hsieh, Gen-Wen; Ünalan, Hüsnü Emrah; Dag, Sefa; Amaratunga, Gehan A. J.; Milne, William I. (AIP Publishing, 2011-03-07) The ambient stability of thin-film transistors (TFTs) based on zinc oxide (ZnO) nanowires embedded in poly (3,3'''-dialkyl-quarterthiophene) was monitored through time dependence of electrical characteristics over a period of 16 months. The hybrid-based TFT showed an initial hole mobility in the linear regime of 4.2 x 10(-4) cm(2)/V s. After 16 months storage in ambient conditions (exposed to air, moisture, and light) the mobility decreased to 2.3 x 10(-5) cm(2)/V s. Comparatively the organic-based TFT lost...
Development and characterization of high power density cathode materials for lithium-ion batteries Doğu, Şafak; Aydınol, Mehmet Kadri; Evis, Zafer; Department of Micro and Nanotechnology (2015) In this thesis, facile and cost efficient aqua based synthesis method is developed to synthesize power dense and fast rechargeable LiFePO4 cathode materials. In order to obtain nano sized crystal morphology, nucleation controlled techniques were studied on precursor synthesis. These techniques are freeze (cryogenic) drying with co-precipitation and ultrasound assisted sub-sequential precipitation with vacuum drying at low temperatures (<350 K). In co-precipitation with freeze drying synthesis, star-like pla...

Citation Formats

M. K. Aydınol, G. Ceder, K. Cho, and J. Joannopoulos, “Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides,” PHYSICAL REVIEW B, pp. 1354–1365, 1997, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/44083.