Related papers: Distilling Accurate Descriptors from Multi-Source …
A three-step route has been developed for the synthesis of a new oxygen-ordered double perovskite, BaYMn2O5.5 or Ba2Y2Mn4O11. (i) The A-site cation ordered perovskite, BaYMn2O5+d, is first synthesized at d ~ 0 by an oxygen-getter-controlled…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
Perovskite oxides containing transition metals are promising materials in a wide range of electronic and electrochemical applications. However, neither their work function values nor an understanding of their work function physics have been…
Catalysis at solid-liquid interfaces plays a central role in the advancement of energy storage and sustainable chemical production technologies. By enabling accurate, long-time scale simulations, machine learning (ML) models have the…
Symbolic Regression (SR) enables the discovery of interpretable mathematical relationships from experimental and simulation data. These relationships are often coined descriptors which are defined as a fundamental materials property that is…
Facing with grave climate change and enormous energy demand, catalyzer gets more and more important due to its significant effect on reducing fossil fuels consumption. Hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) by…
A comprehensive understanding of the electrode-electrolyte interface in energy conversion systems remains challenging due to the complex and multifaceted nature of interfacial processes. This complexity hinders the development of more…
We present an update of the DScribe package, a Python library for atomistic descriptors. The update extends DScribe's descriptor selection with the Valle-Oganov materials fingerprint and provides descriptor derivatives to enable more…
Halide double perovskites are an emerging class of semiconductors with tremendous chemical and electronic diversity. While their bandstructure features can be understood from frontier-orbital models, chemical intuition for optical…
Expanding the pool of stable halide perovskites with attractive optoelectronic properties is crucial to addressing current limitations in their performance as photovoltaic (PV) absorbers. In this article, we demonstrate how a…
The identification of descriptors of materials properties and functions that capture the underlying physical mechanisms is a critical goal in data-driven materials science. Only such descriptors will enable a trustful and efficient scanning…
Although hydrogen generation by water electrolysis is the cheapest of all other available sources, water splitting still occurs with sluggish kinetics. It is a challenging barrier for H2 production on a large scale. Moreover, research is…
Perovskite photovoltaic technologies are approaching commercial deployment, yet single junction and tandem architectures both still have significant room to improve power conversion efficiency and stability. The ability to perform rapid…
Among emerging energy materials, halide and chalcogenide perovskites have garnered significant attention over the last decade owing to the abundance of their constituent species, low manufacturing costs, and their highly tunable…
Recent developments highlighting the promise of two-dimensional perovskites have vastly increased the compositional search space in the perovskite family. This presents a great opportunity for the realization of highly performant devices,…
Catalysis has entered everyday life through a number of technological processes relying on different catalytic systems. The increasing demand for such systems requires rationalization of the use of their expensive components, like noble…
Oxygen vacancies in transition metal oxides facilitate catalysis critical for energy storage and generation. However, it has proven elusive to promote vacancies at the lower temperatures required for operation in devices such as metal-air…
Functional oxide perovskites are the pillar of cutting-edge technological applications. Density functional theory (DFT) simulations are the theoretical methods of choice to understand and design perovskite materials. However, tests on the…
Thermoelectric materials with a high figure of merit (ZT) are highly demanded for a sustainable solution to the energy crisis. In this study, we have predicted three new double perovskite oxides (DPOs), Ba2GaXO6 (X = V, Nb, Ta), with high…
Oxygen evolution reaction (OER) with intractable high overpotential is the rate-limiting step for rechargeable metal-air battery, water electrolysis systems, and solar fuels devices. There exists a spin state transition from spin singlet…