The cathode materials of lithium-ion batteries are developing towards the direction of high energy density, long cycle life, low cost and environment friendly. ... Its basic principle is using activated carbon as the microwave receiver, which can heating the precursor rapid and can create a reductive atmosphere to prevent the oxidation of iron ...
Learn MoreIt has long been a global imperative to develop high-energy-density lithium-ion batteries (LIBs) to meet the ever-growing electric vehicle market. One of the …
Learn MoreSome examples where computational understanding enabled breakthrough discoveries of new Li-ion battery cathode materials are the design of rate-enhanced Li(Ni0.5Mn0.5)O2 [6], the realization of high-rate lithium iron phosphate [7], and the discovery of high-capacity cation-disordered oxides [2]. ... J.C. Kim, Y. Mo, G. Ceder, Design principles ...
Learn MoreAmongst a number of different cathode materials, the layered nickel-rich LiNiyCoxMn1−y−xO2 and the integrated lithium-rich xLi2MnO3·(1 − x)Li[NiaCobMnc]O2 (a + b + c = 1) have received considerable attention over the last decade due to their high capacities of ~195 and ~250 mAh·g−1, respectively. Both materials are believed to play a …
Learn MoreComputational understanding of Li-ion batteries
Learn MoreUnderstanding electrochemical potentials of cathode ...
Learn MoreUnderstanding the Design of Cathode Materials for Na-Ion ...
Learn MoreResearch Review Li-ion battery materials: present and future
Learn MoreLithium-ion batteries – Current state of the art and ...
Learn MoreCalculations are performed of free energies for proton-for-lithium-ion exchange reactions in lithium-ion battery cathode materials. First-principles calculations are employed for the solid phases and tabulated ionization potential and hydration energy data for aqueous ions. Layered structures, spinel LiMn2 O4, and olivine LiFePO4 are …
Learn MoreThe average intercalation voltages (AIV) of cathode materials for rechargeable lithium-ion batteries are calculated from first principles using the LAPW method for both trigonal layered (LiMO2 ...
Learn MoreThis Review presents various high-energy cathode materials which can be used to build next-generation lithium-ion batteries. It includes nickel and lithium-rich layered oxide …
Learn MoreLayered oxides are considered prospective state-of-the-art cathode materials for fast-charging lithium-ion batteries (LIBs) owning to their economic effectiveness, high energy density, and environmentally friendly nature. Nonetheless, layered oxides experience thermal runaway, capacity decay, and voltage decay during …
Learn MoreA reflection on lithium-ion battery cathode chemistry
Learn MoreAfter an introduction to lithium insertion compounds and the principles of Li-ion cells, we present a comparative study of the physical and electrochemical properties of positive electrodes used in lithium-ion batteries (LIBs). Electrode materials include three different classes of lattices according to the dimensionality of the Li+ ion motion in them: olivine, …
Learn MoreIn the following sections, we will review computational approaches to key properties of lithium-ion batteries, namely the calculation of equilibrium voltages and …
Learn MoreThe performance of solid-state lithium ion batteries can be improved through the use of interfacial coating materials, but computationally identifying materials with sufficiently high lithium-ion conductivity can be challenging. Methods such as ab initio molecular dynamics that work well for superionic conductors can be prohibitively …
Learn MoreCathode surface coatings present one of the most popular and effective solutions to suppress cathode degradation and improve cycling performance of lithium-ion batteries (LIBs). In this work, we carry out an extensive high-throughput computational study to develop materials design principles governing amorph 2022 Journal of Materials …
Learn MoreIn the present review, based on first-principles approaches, we will discuss three representative reaction scenarios of LIB cathodes, i.e., metal cationic …
Learn MoreStudy of the lithium/nickel ions exchange in the layered LiNi 0.42 Mn 0.42 Co 0.16 O 2 cathode material for lithium ion batteries: experimental and first-principles calculations† Haijun Yu, ‡ a Yumin Qian, ‡ a Minoru Otani, bc Daiming Tang, d Shaohua Guo, a Yanbei Zhu e and Haoshen Zhou * af
Learn MoreThere are a few structures available for the layered LiCoO 2 cathode materials, with the metals in different atomic positions. In this study, first principles calculations based on density functional theory were used to evaluate two LiCoO 2 structures with different Li + and Co 3+ atomic positions. The calculation were conducted …
Learn MoreGenerating oxygen vacancies is an effective way to improve the lithium-ion storage performance of V2O5. However, the mechanism has not been theoretically investigated. In this study, first-principle calculations were performed to study the effect of oxygen vacancy on electrochemical properties of γ-V2O5 as cathode material for …
Learn MoreAlthough different cathode materials have very distinctive reaction mechanisms, the basic operational principle of lithium ion or lithium batteries is the same. From the thermodynamic point of view, the maximal electrical work generated by an electrode reaction, given by Equations 1-5, is the change of the Gibbs free energy between the ...
Learn MoreLiNi 1/3 Co 1/3 Mn 1/3 O 2 (NCM) is a promising cathode material in Lithium-ion batteries with large capacity and high voltage. However, the capacity fading mechanism and long-term cycling behavior remain a significant problem. It has been reported that these problems are related to kinds of irreversible reactions on the …
Learn MoreLi-ion batteries are highly advanced as compared to other commercial rechargeable batteries, in terms of gravimetric and volumetric energy. Figure 2 compares the energy densities of different commercial rechargeable batteries, which clearly shows the superiority of the Li-ion batteries as compared to other batteries 6.Although lithium …
Learn MoreThe LiFePO4 cathode material possesses a low diffusion coefficient and exhibits poor electronic conductivity, respectively due to its uniaxial ion channel and inherent semiconductor properties. To address these limitations, Co and Nb doping emerges as a vital solution owing to their similar ionic radii and stable valence states. In this study, …
Learn MoreWe have investigated polymorphs of LiFeSO 4 F, tavorite and triplite, which have been reported as cathode materials for lithium ion batteries. The predicted voltages are 3.64 and 3.90 V for tavorite and triplite, respectively, which agreed excellently with experimental data is found that the lithiated states (LiFeSO 4 F) of the polymorphs are almost …
Learn MoreLayered lithium-rich materials are promising cathode materials for the development of next-generation high-energy-density lithium-ion batteries. Understanding the principles of the performance degradation mechanisms is a prerequisite for progress in this area. In this Minireview, recent research on the material structure and reaction …
Learn MoreIn this perspective, we set out what we see as the challenges related to the most mature next-generation cathode materials, high nickel content layered metal …
Learn MoreAlthough layered cathode materials LiNi x Mn y Co 1−x−y O 2 have attracted much attention due to their number of advantages, the issue of Li/Ni disorder seriously restricts their electrochemical properties. It is very important and pivotal for the better optimization of layered cathode materials to clearly explain the detailed relationships among the Li/Ni …
Learn MoreArticle Info Using lithium-ion batteries has emerged as a viable approach to lessen the negative effects of fossil fuel use. LiFePO4 (LFP) is one of the lithium-ion batteries that are eco-friendly ...
Learn MoreComputational simulations within density functional theory are performed to investigate the potential application of a lithium borocarbide (LiBC) compound as a unique material for lithium ion batteries. The graphene-like BC sheets are predicted to be Li(+) intercalation hosts with the Li ion capacit …
Learn MoreDOI: 10.1016/j.ensm.2024.103250 Corpus ID: 267604614; The Le Chatelier''s principle enables closed loop regenerating ternary cathode materials for spent lithium-ion batteries
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