Related papers: High-throughput screening and mechanistic insights…
Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
Two dimensional (2D) crystals have attracted strong interest as a new class of proton conducting materials that can block atoms, molecules and ions while allowing proton transport through the atomically thin basal planes. Although 2D…
In this work, we have proposed a data-driven screening framework combining the interpretable machine learning with high-throughput calculations to identify a series of metal oxides that exhibit both high-temperature tolerance and high power…
We use computer simulations to study the kinetics and mechanism of proton passage through a narrow-pore carbon-nanotube membrane separating reservoirs of liquid water. Free energy and rate constant calculations show that protons move across…
We present a computational framework that integrates machine learning with high-throughput \textit{ab initio} calculations to screen over 2.8 million compounds for metallic transport. We identify several intermetallic candidates with…
Monolayers of graphene and hexagonal boron nitride (hBN) are highly permeable to thermal protons. For thicker two-dimensional (2D) materials, proton conductivity diminishes exponentially so that, for example, monolayer MoS2 that is just…
Highly efficient oxygen active materials that react with, absorb, and transport oxygen is essential for fuel cells, electrolyzers and related applications. While vacancy mediated oxygen ion conductors have long been the focus of research,…
It is well known that the high electric conductivity, large Seebeck coefficient, and low thermal conductivity are preferred for enhancing thermoelectric performance, but unfortunately, these properties are strongly inter-correlated with no…
Two-dimensional (2D) materials offer a prospect of membranes that combine negligible gas permeability with high proton conductivity and could outperform the existing proton exchange membranes used in various applications including fuel…
We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes. Starting from more than 30,000 Li-containing experimental structures…
A high-throughput screening using density functional calculations is performed to search for stable boride superconductors from the existing materials database. The workflow employs the fast frozen phonon method as the descriptor to…
Oxygen ion conductors are indispensable materials for such as solid oxide fuel cells, sensors, and membranes. Despite extensive research across diverse structural families, systematic data enabling comparative analysis remain scarce. Here,…
The increasing financial and environmental cost of many inorganic materials has motivated study into organic and "green" alternatives. However, most organic compounds contain a large number of atoms in the primitive unit cell, posing a…
We expand the definition of our recently proposed proton conduction mechanism, the packed-acid mechanism, which occurs under conditions of concentrated proton donors. The original definition stated that acid-acid interactions, which help…
Proton-conducting solid oxide fuel cells (PC-SOFCs) are pivotal for their high proton conductivity and superior performance. The proton conduction mechanism is commonly described by the Grotthuss mechanism, involving proton rotation and…
Due to their chemical and structural diversity, nanoporous materials can be used in a wide variety of applications, including fluid separation, gas storage, heterogeneous catalysis, drug delivery, etc. Given the large and rapidly increasing…
Nano-materials, such as metal-organic frameworks, have been considered to capture CO$_2$. However, their application has been limited largely because they exhibit poor selectivity for flue gases and low capture capacity under low pressures.…
Atomically thin two-dimensional materials such as graphene and hexagonal boron nitride have recently been found to exhibit appreciable permeability to thermal protons, making these materials emerging candidates for separation technologies…
Using high-throughput screening coupled with state-of-the-art van der Waals density functional theory, we investigate the adsorption properties of four important molecules, H_2, CO_2, CH_4, and H_2O in MOF-74-M with M = Be, Mg, Al, Ca, Sc,…