Solar-driven water splitting provides a leading approach to store the abundant yet
intermittent solar energy and produce hydrogen as a clean and sustainable energy carrier. A …

Data‐driven science is heralded as a new paradigm in materials science. In this field, data is
the new resource, and knowledge is extracted from materials datasets that are too big or …

Abstract The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an
integrated infrastructure to accelerate materials discovery and design using density …

The discovery and development of catalysts and catalytic processes are essential
components to maintaining an ecological balance in the future. Recent revolutions made in …

The exploration of catalysts for energy conversion lies at the center of sustainable
development. The combination of experimental and computational approaches can provide …

The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …

Abstract The Materials Genome Initiative (MGI) advanced a new paradigm for materials
discovery and design, namely that the pace of new materials deployment could be …

The conversion of sunlight into fuels and chemicals is an attractive prospect for the storage
of renewable energy, and photoelectrocatalytic technologies represent a pathway by which …

As a promising non-precious catalyst for the hydrogen evolution reaction (HER; refs,,,,),
molybdenum disulphide (MoS2) is known to contain active edge sites and an inert basal …

Solar driven photoelectrochemical water splitting (PEC-WS) using semiconductor
photoelectrodes represents a promising approach for a sustainable and environmentally …