相关论文: Fluoride Frameworks as Potential Calcium Battery C…
Lithium-sulfur technology garners significant interest due to sulfur's higher specific capacity, cost-effectiveness, and environmentally friendly aspects. However, sulfur's insulating nature and poor cycle life hinder practical application.…
Harvesting waste heat with temperatures lower than 100 oC can improve system efficiency and reduce greenhouse gas emissions, yet it has been a longstanding and challenging task. Electrochemical methods for harvesting low-grade heat have…
The scarcity of viable electrode and electrolyte materials vastly hinders the advancement of magnesium and calcium batteries. This study utilises solid-state metathetical reactions involving chalcogen- and pnictogen-based honeycomb layered…
Many key performance characteristics of carbon-based lithium-ion battery anodes are largely determined by the strength of binding between lithium (Li) and sp2 carbon (C), which can vary significantly with subtle changes in substrate…
In the pursuit of advanced ceramic materials with exceptional irradiation-resistance and high-temperature tolerance for nuclear applications, compositionally complex carbides (CCCs) have emerged as a highly promising class of candidate…
Halide perovskites consist a class of materials under intense investigation due to their potential technological applications like solar cells, optoelectronic devices and catalysis. Recently we have studied using electronic band structure…
Liquid metal batteries (LMBs) are a promising grid-scale storage device however, the scalability of this technology and its electrochemical performance is limited by mass transport overpotentials. In this work, a numerical model of a…
Oxide superlattices represent a potent avenue for tailoring emergent electronic phases through sophisticated interfacial charge transfer and dynamic lattice distortions. This study systematically investigates the structural and electronic…
Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and…
The aim of this study was to characterize different calcium phosphate coatings and evaluate in vitro cell response of these materials to ceramics implants. The physical and chemical properties of calcium phosphate coatings formed by…
Developing good performance and low-cost oxygen permeable membranes for CO2 capture based on the oxy-fuel concept is greatly desirable but challenging. Despite tremendous efforts in exploring new CO2-stable dual-phase membranes, its…
The diversified essential properties of the stage-n graphite alkali-intercalation compounds are thoroughly explored by the first-principles calculations. According to their main features, the lithium and non-lithium materials might be quite…
The diversity of halide materials related to important solar energy systems such as CsPbX3 (X = Cl, Br, I) is explored by introducing the transition metal element Fe. In particular a new compound, Cs3Fe2Br9 (space group P6_3/mmc with a =…
The market quest for fast-charging, safe, long-lasting and performant batteries drives the exploration of new energy storage materials, but also promotes fundamental investigations of materials already widely used. Presently, revamped…
Hydrogen is considered a promising environmentally friendly energy carrier for replacing traditional fossil fuels. In this context, photoelectrochemical (PEC) cells effectively convert solar energy directly to H2 fuel by water…
There are recent investigations regarding tandem solar cells with a top perovskite cell and a bottom silicon one with a potential of > 25% power conversion efficiency. Because of still high production costs of silicon cells it is believed…
It is challenging to parameterize the force field for calcium ions (Ca2+) in calcium-binding proteins because of their unique coordination chemistry that involves the surrounding atoms required for stability. In this work, we observed wide…
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…
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…
Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material…