Interpretable Data-Driven Descriptors for Establishing the Structure-Activity Relationship of Metal-Organic Frameworks Toward Oxygen Evolution Reaction.

The development of readily accessible and interpretable descriptors is pivotal yet challenging in the rational design of metal-organic framework (MOF) catalysts. This study presents a straightforward and physically interpretable activity descriptor for the oxygen evolution reaction (OER), derived from a dataset of bimetallic Ni-based MOFs. Through an artificial-intelligence (AI) data-mining subgroup discovery (SGD) approach, a combination of the d-band center and number of missing electrons in e states of Ni, as well as the first ionization energy and number of electrons in e states of the substituents, is revealed as a gene of a superior OER catalyst.

Electronic Properties of ZnVNbN Alloys to Model Novel Materials for Light-Emitting Diodes.

We propose the ZnVNbN alloy as a new promising material for optoelectronic applications, in particular for light-emitting diodes (LEDs). We perform accurate electronic-structure calculations of the alloy for several concentrations using density-functional theory with meta-GGA exchange-correlation functional TB09. The band gap is found to vary between 2.

Shared metadata for data-centric materials science.

The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation of the FAIR-data principles () must not be too narrow. Besides, the wider materials-science community ought to agree on the strategies to tackle the challenges that are specific to its data, both from computations and experiments.

Influence of Ion Diffusion on the Lithium-Oxygen Electrochemical Process and Battery Application Using Carbon Nanotubes-Graphene Substrate.

Lithium-oxygen (Li-O) batteries are nowadays among the most appealing next-generation energy storage systems in view of a high theoretical capacity and the use of transition-metal-free cathodes. Nevertheless, the practical application of these batteries is still hindered by limited understanding of the relationships between cell components and performances. In this work, we investigate a Li-O battery by originally screening different gas diffusion layers (GDLs) characterized by low specific surface area (<40 m g) with relatively large pores (absence of micropores), graphitic character, and the presence of a fraction of the hydrophobic PTFE polymer on their surface (<20 wt %).