Related papers: Design principles for amorphous solid-state electr…
Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher theoretical energy density and improved safety. However, their adoption is currently hindered by…
It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…
The development of high-performance solid-state electrolytes (SSEs) has entered a critical stage, where entropy-driven strategies offer transformative potential for enhancing electrochemical properties. By engineering local environments for…
Solid-state lithium batteries (SLBs) offers a promising avenue for the development of next-generation lithium-ion batteries with ultrahigh energy density and safety performance. This review provides a quick overview of the state-of-the-art…
Achieving stable lithium metal anodes requires control over the solid-electrolyte interphase (SEI) and desolvation kinetics. Here, we develop a unified theoretical framework integrating ion transport, desolvation, charge transfer, and SEI…
Silicon (Si) anodes attract a lot of research attention for their potential to enable high energy density lithium-ion batteries (LIBs). Many studies focus on nanostructured Si anodes to counteract deterioration. In this work, we model LIBs…
We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…
We study the structural, dynamical and electronic properties of amorphous Si\sub{1-x}Ge\sub{x}:H alloys using first principles local basis molecular dynamics simulation. The network topology and defects in the amorphous network have been…
The structure of amorphous silicon is widely thought of as a fourfold-connected random network, and yet it is defective atoms, with fewer or more than four bonds, that make it particularly interesting. Despite many attempts to explain such…
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…
Amorphous multi-element materials offer unprecedented tunability in composition and properties, yet their rational design remains challenging due to the lack of predictive structure-property relationships and the vast configurational space.…
Understanding how to structure a porous electrode to facilitate fluid, mass, and charge transport is key to enhance the performance of electrochemical devices such as fuel cells, electrolyzers, and redox flow batteries (RFBs). Using a…
Based on the group structure search method of first principles, MnB, MnB2, and MnB6 monolayer two-dimensional systems were designed and their structure, stability, electronic properties, as well as performance as anodes for sodium-ion…
In mathematical models of lithium-ion batteries, the highly heterogeneous porous electrodes are frequently approximated as comprising spherical particles of uniform size, leading to the commonly-used single-particle model (SPM) when…
Multiple trapping and release (MTR) is a typical transport mechanism of electron carriers in amorphous and other disordered semiconductors where localized states are significant. Quantitative description of MTR, however, has been based on…
The rate performance of any electrode or solid electrolyte material used in a battery is critically dependent on the migration barrier ($E_m$) governing the motion of the intercalant ion, which is a difficult-to-estimate quantity both…
Aqueous batteries play an increasingly important role for the development of sustainable and safety-prioritised energy storage solutions. Compared to conventional lithium-ion batteries, the cell chemistry in aqueous batteries share many…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed…
Superior stability and safety are key promises attributed to all-solid-state batteries (ASSBs) containing solid-state electrolyte (SSE) compared to their conventional counterparts utilizing liquid electrolyte. To unleash the full potential…