相关论文: Explaining key properties of lithiation in TiO$_2$…
The worldwide developments of electric vehicles, as well as large-scale or grid-scale energy storage to compensate the intermittent nature of renewable energy generation has generated a surge of interest in battery technology. Understanding…
A general physics-based model is developed for heterogeneous electrocatalysis in porous electrodes and used to predict and interpret the impedance of solid oxide fuel cells. This model describes the coupled processes of oxygen gas…
Employing two-dimensional (2D) materials as anodes for lithium-ion batteries (LIBs) is believed to be an effective approach to meet the growing demands of high-capacity next-generation LIBs. In this work, the first-principles density…
Intense electrostatic fields, such as those able to break bonds and cause field-ion emission, can fundamentally alter the behaviour of atoms at and on the surface. Using density functional theory (DFT) calculations on the Li (110) surface…
Silicon-containing lithium-ion batteries can exhibit capacity gain early in life, which makes forecasting future cell behavior difficult. We have observed these anomalous trends even in conditions where known mechanisms, such as overhang…
We formulate the continuum field equations and constitutive equations that govern deformation, stress, and electric current flow in a Li-ion half-cell. The model considers mass transport through the system, deformation and stress in the…
Lithium-ion batteries exhibit complex nonlinear dynamics, resulting from diffusion and phase transformations coupled to ion intercalation reactions. Using the recently developed Cahn-Hilliard reaction (CHR) theory, we investigate a simple…
The prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…
Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…
Lithium-ion batteries (LIBs) have an important role in the shift required to achieve a global net-zero carbon target of 2050. Electrode manufacture is amongst the most expensive steps of the LIB manufacturing process and, despite its…
The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…
Disorder-driven degradation phenomena, such as structural phase transformations and surface reconstructions, can significantly reduce the lifetime of Li-ion batteries, especially those with nickel-rich layered-oxide cathodes. We develop a…
Li2WO4 (LWO) is recognized for its potential as a solid-state electrolyte and it has demonstrated the ability to enhance the electrochemical performance of LiCoO2 (LCO) cathodes in Li-ion batteries. However, prior investigations into LWO…
Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries…
An accurate modelling of bio-electrochemical processes that govern Microbial Fuel Cells (MFCs) and mapping their behaviour according to several parameters will enhance the development of MFC technology and enable their successful…
Lithium niobate-tantalate mixtures have garnered considerable interest for their ability to merge the desirable properties of both end members, enabling diverse high-value applications, such as high-performance faradaic capacitors,…
We analyze, with Density Functional Theory (DFT) calculations, the adsorption energies of Li$_2$O$_2$, Na$_2$O$_2$ and NaO$_2$ on clean and oxygen passivated TiC (111) surfaces. We show, that after deposition of two molecular layers of…
In a pouch cell battery, the intercalation of lithium ions into the active particles means the electrodes want to expand. However, since the electrodes are attached to stiff current collectors, this expansion is constrained, leading to a…