Application of first principles calculations to the design ofrechargeable Li batteries

Ceder, Gerbrand
Aydınol, Mehmet Kadri
Kohan, Adrian
Rechargeable Li batteries consist of an anode, electrolyte, and cathode. The cathode is typically an oxide that intercalates Li al very low chemical potential ensuring a large open-cell voltage for the battery. We show how first-principles pseudopotential calculations can be used to predict the intercalation voltage for these materials. By means of a series of computational experiments on virtual structures, we identify the parameters that are important in determining the intercalation voltage of a compound. We found that Li intercalation causes significant electron transfer to the oxygen ions in the structure. Results are presented for LiTiO2, LiVO2, LiMnO2, LiCoO2, LiNiO2, and LiZnO2.
Computational Materials Science


The electrochemical stability of lithium metal oxides against metalreduction
Ceder, Gerbrand; Aydınol, Mehmet Kadri (1998-06-01)
The possibility of metal reduction during the charging of secondary lithium batteries with LixMO2 cathodes is investigated. Loss of active material due to metal reduction can be one of the causes of capacity decay in these batteries after repeated charging. First principles methods are used to calculate the metal reduction potentials in layered LixMO2 compounds where M = Ti, V, Mn, Fe, Co or Ni. It is found that, for several of these compositions, the metal ions may preferably reduce before the lithium ion ...
Modeling the discharge behavior of a lithium-sulfur battery
Erisen, Nisa; Eroglu, Damla (Wiley, 2020-10-01)
In lithium-sulfur (Li-S) batteries, the discharge performance depends greatly on a number of cell design parameters because of the complex reaction mechanisms in the cathode. Electrolyte-to-sulfur (E/S) ratio and carbon-to-sulfur (C/S) ratio in the cell are key examples of these critical design factors that define the Li-S battery performance. Here, a 1-D electrochemical model is reported to calculate the dependence of the discharge behavior of a Li-S battery on the E/S and C/S ratios. Proposed model descri...
Enhanced supercapacitors from hierarchical carbon nanotube and nanohorn architectures
Hiralal, Pritesh; Wang, Haolan; Ünalan, Hüsnü Emrah; Liu, Yinglin; Rouvala, Markku; Wei, Di; Andrew, Piers; Amaratunga, Gehan A. J. (2011-01-01)
Supercapacitors fill the power and energy gap between electrolytic capacitors and batteries. The energy density for commercial supercapacitors is currently limited to similar to 5 Wh kg similar to 1. Enhancing the energy and power density of supercapacitors is of great interest as it would open up a much wider range of applications. In this work, thin film supercapacitors made of random networks of single-walled carbon nanotubes (SWNTs) were enhanced by the use of carbon nanoparticles of a size ideal to fil...
Development of cathode materials for li-ion batteries by sputter deposition
Erdoğan, Erdem Erkin; Aydınol, Mehmet Kadri; Department of Metallurgical and Materials Engineering (2022-2-10)
The electrochemical performance of Li-ion batteries depends mostly on the cathode material. Cobalt has a huge impact on electrochemical properties and is widely used in cathode materials, but due to its toxicity and cost, recent research is focused on reducing the amount of cobalt in cathode materials. In this study, cathode active materials are produced by magnetron sputtering to obtain the optimum amount of cobalt while optimizing the electrochemical properties. Pechini sol-gel method is used to produce p...
Investigations of new horizons on H2/O2 proton exchange membrane fuel cells
Yazaydın, Ahmet Özgür; Eroğlu, İnci; Lemi, Türker; Department of Chemical Engineering (2003)
Proton exchange membrane fuel cells are electrochemical devices which convert the chemical energy of hydrogen into electrical energy with a high efficiency. They are compact and produce a powerful electric current relative to their size. Different from the batteries they do not need to be recharged. They operate as long as the fuel is supplied. Fuel cells, therefore, are considered as one of the most promising options to replace the conventional power generating systems in the future. In this study five PEM...
Citation Formats
G. Ceder, M. K. Aydınol, and A. Kohan, “Application of first principles calculations to the design ofrechargeable Li batteries,” Computational Materials Science, pp. 161–169, 1997, Accessed: 00, 2020. [Online]. Available: