EcoChromium · Enabling Eco-friendly innovation in Chromium electroplating with molecular dynamics simulations

Enabling Eco-friendly innovation in Chromium electroplating with molecular dynamics simulations (EcoChromium) addresses the need for an alternative to cancerogenic Cr(VI) in chrome electroplating. The project investigates the behavior of Cr(III) in dense ionic solvents (DIS) using computer simulations. The scientific aim is to understand how the layering of DIS at the electrode interface influences the permeability to Cr(III) ions – a hypothetically major factor for achieving successful electrodeposition. This work establishes a computational workflow to predict this permeability, reducing the need for extensive experimental screening.The planned work involves creating and validating accurate force fields for chromium-containing systems. Subsequently, the potential-dependent layering of DIS at electrode interfaces will be simulated. The potential of mean force (PMF) for Cr(III) ions will be computed to quantify interface permeability, thus, enabling the identification of optimal DIS compositions. This computational work will be followed by experimental validation to verify the core hypothesis.The expected outputs include a benchmark dataset for chromium and DIS, an open-source MD simulation toolkit for modeling interfacial electrochemistry, and a mechanistic understanding of the electroplating process. These outputs will accelerate the development of eco-friendly electroplating methods for a wide range of metals, supporting the European Union's Zero-Pollution Action Plan.