Geochemical Transactions

Featured article: Density functional theory modeling of chromate adsorption onto ferrihydrite nanoparticles

In this study, part of the “Frontiers and Advances in Environmental Soil Chemistry” collection in honouring the work of Prof. Donald Sparks, James Kubicki and colleagues, perform DFT calculations on a model of a ferrihydrite nanoparticle interacting with chromate in water. Two configurations each of monodentate and bidentate adsorbed chromate as well as an outer-sphere and a dissolved bichromate were simulated. In addition to the 3-D periodic planewave DFT models, molecular clusters were extracted from the energy-minimized structures.