Related papers: Ab initio random structure searching for battery c…
Electrides are exotic compounds in which excess electrons occupy interstitial regions of the crystal lattice and serve as anions, exhibiting exceptional properties such as low work function, high electron mobility, and strong catalytic…
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.…
Crystal structures play a vital role in determining materials properties. In Li-ion cathodes, the crystal structure defines the dimensionality and connectivity of interstitial sites, thus determining Li-ion diffusion kinetics. While a…
The use of transition group metals in electric batteries requires extensive usage of critical elements like lithium, cobalt and nickel, which poses significant environmental challenges. Replacing these metals with redox-active organic…
Porous flow-through electrodes are used as the core reactive component across electrochemical technologies. Controlling the fluid flow, species transport, and reactive environment is critical to attaining high performance. However,…
Recent advances in generative models have introduced a new paradigm for the inverse design of inorganic materials, enabling the discovery of new crystalline structures with desired properties. However, existing generative models focus…
Recently, considerable efforts have been made on research and improvement for Ni-rich lithium-ion batteries to meet the demand from vehicles and grid-level large-scale energy storage. Development of next-generation high-performance…
Global optimization of crystal compositions is a significant yet computationally intensive method to identify stable structures within chemical space. The specific physical properties linked to a three-dimensional atomic arrangement make…
First-principles based crystal structure prediction (CSP) methods have revealed an essential tool for the discovery of new materials. However, in solids close to displacive phase transitions, which are common in ferroelectrics,…
Catalyst discovery is paramount to support access to energy and key chemical feedstocks in a post fossil fuel era. Exhaustive computational searches of large material design spaces using ab-initio methods like density functional theory…
Efficient energy storage systems are crucial to address the intermittency of renewable energy sources. As multivalent batteries, Zn-ion batteries (ZIBs), while inherently low voltage, offer a promising low cost alternative to Li-ion…
In a recently published article Mayo et al.[Chemistry of Materials 2017, 29, 5787] presented the ground state crystal structures of various experimentally unknown Li-Sn intermetallic compounds at ambient pressure (~0 GPa) and 0 K…
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…
Using an ab initio evolutionary algorithm combined with first-principles calculations, two metastable NaMnO$_2$ polymorphs, $I4_1/amd$ and Cmcm, are identified as promising cathode materials for sodium-ion batteries. Both phases exhibit…
We present here a fully first-principles method for predicting the atomic structure of interfaces. Our method is based on the {\it ab initio} random structure searching (AIRSS) approach, applied here to treat two dimensional defects. The…
Li$_xTM$O$_2$ (TM={Ni, Co, Mn}) are promising cathodes for Li-ion batteries, whose electrochemical cycling performance is strongly governed by crystal structure and phase stability as a function of Li content at the atomistic scale. Here,…
Alkali metal ion batteries, and in particular Li-ion batteries, have become a key technology for current and future energy storage, already nowadays powering many devices of our daily lives. Due to the inherent complexity of batteries and…
We explore LiNiO2-based cathode materials with two-element substitutions by an ab initio simulation based materials informatics (AIMI) approach. According to our previous study, a higher cycle performance strongly correlates with less…
The key challenge in advancing multivalent-ion batteries lies in finding suitable intercalation hosts. Open-tunnel oxides, featuring one-dimensional channels or nanopores, show promise for enabling effective ion transport. However, the vast…
Understanding the evolution of the physicochemical bulk properties during the Li deintercalation (charging) process is critical for optimizing battery cathode materials. In this study, we combine X-ray photoelectron spectroscopy (XPS),…