Related papers: Modern Solid Electrolytes for All-Solid-State Batt…
Quantitative understanding of coupled reaction and transport processes in lithium-ion battery (LIB) composite electrodes remains challenging because key internal states cannot be measured directly. In this study, we develop a…
We present an extensive molecular dynamics (MD) simulation study of poly(ethylene oxide) (PEO) based densely cross-linked polymers, focussing on structural properties as well as the systems dynamics in the presence of lithium salt.…
The biggest challenge for the commercialization of layered structured nickel rich lithium transition metal oxide cathode is the capacity and voltage fading. Resolving this problem over the years follows an incremental progress. In this…
There is increasing interest in materials that combine energy-storing functions with augmented mechanical properties, ranging from flexibility in bending to stretchability to structural properties. In the case of lithium-ion batteries,…
Compounds crystallizing in the structure of NaZr$_2$(PO$_4$)$_3$ (NZP) are considered as promising materials for solid state electrolytes in Li-ion batteries. Using density functional theory (DFT), a systematic computational screening of 18…
Recently, the electride materials, with excess anionic electrons confined in their empty space, have received a growing attention due to their promising applications in catalysis, nonlinear optics and spin-electronics. However, the…
Halide perovskites have remarkable properties for relatively crudely processed semiconductors, including large optical absorption coefficients and long charge carrier lifetimes. Thanks to such properties, these materials are now competing…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Solid oxide fuel cells are efficient energy conversion devices essential to clean energy development, yet their broad application is limited by material challenges, including sluggish oxygen reduction kinetics at intermediate temperatures,…
Mixed ionic-electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC…
In materials that are exposed to thermodynamic potential gradients, i.e., gradients of chemical potentials, electrical potential, temperature, or pressure, transport processes of the mobile components occur. These transport processes and…
Recently some critical problems and challenges have been exposed, hindering the development and practical application of SSLBs, such as the low room temperature ionic conductivity of solid electrolyte, the risk of short circuit caused by…
As opposed to the conventional, approximate theory of electrical conduction in solids, which is based on energy band, quasi-particle states in infinite lattices, a rigorous theory exists that can be used to explain transport phenomena, in…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
Lithium--sulfur (Li/S) batteries are regarded as one of the most promising energy storage devices beyond lithium-ion batteries because of their high energy density of 2600 Wh/kg and an affordable cost of sulfur. Meanwhile, some challenges…
The penetration of dendrites in ceramic lithium conductors severely constrains the development of solid-state batteries (SSBs) while its nanoscopic origin remain unelucidated. We develop an in-situ nanoscale electrochemical characterization…
The current energy transition imposes a rapid implementation of energy storage systems with high energy density and eminent regeneration and cycling efficiency. Metal hydrides are potential candidates for generalized energy storage, when…
Correlating the microstructure of an energy conversion device to its performance is often a complex exercise, notably in solid oxide fuel cell (SOFC) research. SOFCs combine multiple materials and interfaces that evolve in time due to high…
Oxide heterostructures are a new class of materials by design, that open the possibility for engineering challenging electronic properties, in particular correlation effects beyond an effective single-particle description. This short review…