Fig. 2
From: Probing atomic-scale processes at the ferrihydrite-water interface with reactive molecular dynamics
Pair-wise distances at the Fh-water interface: insights from d-PDF and RDF analyses with adsorbed \({\text {[Mo]}_{\text{aq}}}\). A d-PDF plot resulted from the subtraction of Fh/water (b) PDF from Fh/water/\({\text {[Mo]}_{\text{aq}}}\) (c) PDF (c–b) along with simulated PDF plots from Mo-9 representing the total calculated PDF (total), and contributions from different scattering pairs Fe–Fe (scaled by 0.5), Fe–O (scaled by 0.5), and Mo–O (scaled by 30). B Calculated RDF plots of Fh in the presence of \([\text {Mo}]_{\text{ads}}\) for FevFe and Fe–O pairs. C Calculated RDF plots of \({\text {[Mo]}_{\text{aq}}}\) with Fh Fe (Fe–Mo) and O (Mo–\(\text {O}_{\text{Fh}}\)) atoms