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The NICKEFFECT project focuses on the search for new efficient electrocatalysts for hydrogen evolution reactions, catalysts for fuel-to-power conversion, and coatings for low-power consumption digital storage devices. More precisely, the goal of NICKEFFECT is to replace the widely used platinum-group metals (PGMs) with nickel (Ni), a cheaper, earth-abundant and ferromagnetic element. In order to do so while keeping high performances, innovative Nickel alloys with peculiar compositions and/or deposition techniques need to be developed.      Materials selection can be greatly accelerated through quantum chemistry and artificial intelligence. New chemistries and atomic arrangements can be explored at the atomic scale using state-of-the-art techniques such as molecular dynamics and density-functional theory. These can be used to predict materials' properties without relying on experimental parameters, making them choice tools for characterizing new Ni-based (electro)catalysts, or the magnetic properties of Ni-based alloys for digital storage. This is particularly interesting when many compounds need to be tested...

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