相关论文: First-principles analysis of the interplay between…
The increasing relevance of energy storage technologies demands high-capacity cathode materials for Li-ion batteries. Recently, Li-rich defect anti-fluorite Li$_5$FeO$_4$ has emerged as a high-capacity cathode material exhibiting…
Mechanical stresses and strains in the microstructure of cathode materials evolving during charge/discharge cycles can reduce the long-term stability of intercalation-type alkali-metal-ion batteries. In this context, crystalline compounds…
In Lithium ion batteries (LIBs), proper design of cathode materials influences its intercalation behavior, overall cost, structural stability, and its impact on environment. At present, the most common type of cathode materials, NCA , has…
It is widely believed that the origin of a significant cause for the voltage and capacity fading observed in lithium (Li)-ion batteries is related to structural modifications occurring in the cathode material during the Li-ion…
Mechanical degradation in electrode materials during successive electrochemical cycling is critical for battery lifetime and aging properties. A common strategy to mitigate electrode mechanical degradation is to suppress the volume…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
The structural stability and electrochemical performance of boron substituted fluorinated graphite as a Li ion batteries cathode material are studied by first principles calculations. The results show that boron substituted fluorinated…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
In this work, the structural stability and the electronic properties of LiNiBO 3 and LiFe x Ni (1-x) BO 3 are studied using first principle calculations based on density functional theory. The calculated structural parameters are in good…
Quantitative predictions of the Li intercalation voltage and of the electronic properties of rechargeable battery cathode materials are a substantial challenge for first-principles theory due to the possibility of (1) strong correlations…
LiNi0.5Mn1.5O4, which has a spinel framework structure, is a promising candidate for the cathode material of next-generation lithium-ion batteries with high energy density. We investigate the structural transition in LixNi0.5Mn1.5O4 (0 <= x…
Understanding the basic physics related to archetypal lithium battery material (such as LiCo$_y$Mn$_{2-y}$O$_{4}$) is of considerable interest and is expected to aid designing of cathodes of high capacity. The relation between…
Metal fluoride and oxides can store multiple lithium-ions through conversion chemistry to enable high energy-density lithium-ion batteries. However, their practical applications have been hindered by an unusually large voltage hysteresis…
A lamellar lepidocrocite-type titanate structure with ~25% $\text{Ti}^{4+}$vacancies was recently synthesized, and it showed potential for use as an electrode in rechargeable lithium-ion batteries. In addition to lithium, we explore this…
Mechanical stresses and strains developing locally within the microstructure of active ion-battery-electrode materials during charge-discharge cycles can compromise their long-term stability. In this context, crystalline compounds…
Crack growth in lithium-ion battery electrodes is typically detrimental and undesirable. However, recent experiments suggest that stabilized fracture of cathode active materials in liquid electrolytes can increase electrochemically active…
We demonstrate that for polycrystalline LiNi0.33Mn0.33Co0.33O2 c-axis textured thin film cathodes of rechargeable lithium-ion batteries, the kinetics of Li storage and release including maximum specific capacity is determined by Li…
In this study, we have employed a DFT+U calculation using quantum-espresso (QE) code to investigate the structural, electronic, optical, and magnetic properties of LiFePO$\rm_{4}$ cathode material for Li-ion batteries. Crystals of…
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…