相关论文: Fluoride Frameworks as Potential Calcium Battery C…
Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer the band structures and optical properties of a family of…
Sodium-ion batteries have gained much interest over the past years and especially layered oxides are highly considered as cathodes for the next generation of batteries. However, there are still significant challenges to overcome in these…
Upon insertion and extraction of lithium, materials important for electrochemical energy storage can undergo changes in thermal conductivity (${\Lambda}$) and elastic modulus ($\it M$). These changes are attributed to evolution of the…
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…
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…
Intercalation of alkali atoms within the lamellar transition metal dichalcogenides is a possible route toward a new generation of batteries. It is also a way to induce structural phase transitions authorizing the realization of optical and…
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…
Sc is the lightest transition metal that could help to achieve the goal of high theoretical capacity. Hence, we here explored the performance of ScS_{2} monolayer as a cathode material for alkali-ion batteries (Li, Na, K) and other…
In this study, based on density functional theory (DFT), we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We should call these new nanostructures fullerynes, according to IUPAC. We present four…
Halide perovskites have emerged as promising materials for next-generation photovoltaics, laser sources and X-ray detectors. There is intense debate as to whether some photoactive halide perovskites exhibit ferroelectric behaviour and…
The choice of cathode material in Li-ion batteries (LIBs) underpins their overall performance. Discovering new cathode materials is a slow process, and all major commercial cathode materials are still based on those identified in the 1990s.…
Sodium-ion batteries (SIBs) have received significant attention as promising alternative for energy storage applications owing to the large availability and low cost of sodium. In this paper we study the electrochemical behavior of…
A new era for energy storage devices, such as rechargeable batteries, has been opened in the last decades. However, commercially available energy storage devices are based mainly on critical elements such as Li, Co, Mn, P, Ni, and graphite…
Rechargeable Zn batteries with aqueous electrolytes have been considered as promising alternative energy storage technology, with various advantages such as low cost, high volumetric capacity, environmentally friendly, and high safety.…
Layered Li(Ni,Mn,Co,)O$_2$ (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource limitations of Co have added a new design constraint and…
Lead-free chalcogenide perovskites are emerging as game-changers in the race for sustainable, high-performance photovoltaics. These materials offer a perfect trifecta: non-toxic elemental composition, exceptional phase stability, and…
Stable and fast ionic conductors for magnesium cathode materials have the prospect of enabling high energy density batteries beyond current Lithium-ion technologies. So far, only a few candidate materials have been identified leading to…
Lithium fluorinated carbon is one of the most promising chemistries for high-energy-density primary energy storage systems in applications where rechargeability is not required. Though Li/CFx demonstrates high energy density under ambient…
Investigation of the inherent field-driven charge transport behaviour of 3D lead halide perovskites has largely remained a challenging task, owing primarily to undesirable ionic migration effects near room temperature. In addition, the…
Chalcogenide perovskites (CPs) have emerged as promising materials for optoelectronic applications due to their stability, non-toxicity, small bandgaps, high absorption coefficients, and defect tolerance. Although transition metal-based…