Related papers: Understanding the onset of surface degradation in …
We investigate the fracture of Li-ion battery cathodic particles using a thermodynamically consistent phase-field approach that can describe arbitrarily complex crack paths and captures the full coupling between Li-ion diffusion, stress,…
Cycle life is critically important in applications of rechargeable batteries, but lifetime prediction is mostly based on empirical trends, rather than mathematical models. In practical lithium-ion batteries, capacity fade occurs over…
The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…
High electric fields can significantly alter catalytic environments and the resultant chemical processes. Such fields arise naturally in biological systems but can also be artificially induced through localized excitations at nanoscale.…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
The atomistic mechanisms during lithiation and delithiation of amorphous Si nanowires ($a$-SiNW) have been investigated over cycles by molecular dynamics simulations. First, the Modified Embedded Atom Method (MEAM) potential from Cui et al.…
Understanding degradation processes in lithium ion batteries is essential for improving long term performance and advancing sustainable energy technologies. Tin selenide (SnSe) has emerged as a promising anode material due to the high…
Early degradation prediction of lithium-ion batteries is crucial for ensuring safety and preventing unexpected failure in manufacturing and diagnostic processes. Long-term capacity trajectory predictions can fail due to cumulative errors…
Surfaces of metal oxides at working conditions are usually electrified due to the acid-base chemistry. The charged interface compensated with counterions forms the so-called electric double layer. The coupling of surface chemistry and…
Charge transfer between metal nanoparticles and the supported TiO2 surface is primarily important for catalytic applications as it greatly affects the catalytic activity and the thermal stability of the deposited nanoparticles on the…
We study ion condensation onto a patterned surface of alternating charges. The competition between self-energy and ion-surface interactions leads to the formation of ionic crystalline structures at low temperatures. We consider different…
Fundamental understanding of the reactivity between coating material of Li-ion battery cathode and electrolyte is important in order to obtain suitable coating candidates. Herein, we study ethylene carbonate (EC) adsorption and…
Effective passivation of lithium metal surfaces, and prevention of battery-shorting lithium dendrite growth, are critical for implementing lithium-metal-anodes for batteries with increased power densities. Nanoscale surface heterogeneities…
Understanding the lattice oxygen dimerization is quite essential for the optimal design for the Li-rich Mn-based cathode materials. In this work, based on the density functional theory (DFT) calculations, a Ni-honeycomb Li-Ni-Mn cation…
While ultra-thin layers of the LaNiO$_3$ film exhibit a remarkable metal-insulator transition as the film thickness becomes smaller than a few unit cell (u.c.), the formation of oxygen vacancies and their effects on the correlated…
Surface corrugation functions, derived from elastic helium atom scattering (HAS) diffraction patterns at different temperatures, reveal that the Cu2+ rows in the (001) surface of LiCu2O2 undergo an outward displacement of about 0.15 {\AA}…
Al$_{x}$Cr$_{1-x}$ composite cathodes with Al contents of x = 0.75, 0.5 and 0.25 were exposed to cathodic arc plasmas in Ar, N$_2$ and O$_2$ atmospheres and their erosion behaviour was studied. Cross-sectional analysis of the elemental…
We present the results of calculations of surface relaxations, energetics, and bonding properties for CaTiO3 (001) and (011) surfaces using a hybrid B3PW description of exchange and correlation. We consider both CaO and TiO2 terminations of…
Understanding the reactivity of ubiquitous molecules on complex oxides has broad impacts in energy applications and catalysis. The garnet-type Li$_7$La$_3$Zr$_2$O$_{12}$ is a promising solid-state electrolyte for lithium(Li)-ion batteries,…
Capacity degradation of lithium-ion batteries under long-term cyclic aging is modelled via a flexible sigmoidal-type regression set-up, where the regression parameters can be interpreted. Different approaches known from the literature are…