On the analysis of X-ray absorption spectra for polyoxometallates

A detailed theoretical analysis is performed on the X-ray absorption spectral changes occurring when a Keggin-type polyoxometalate reduced. Our demonstrates that reduction by 24 electrons leads to formation of 3 metal triangles containing 9 Mo-Mo bonds; lower than previously reported. By combining molecular dynamics (MD) simulations with deep neural network (DNN) for predicting near edge structure (XANES) spectra, we are able reproduce trends observed in experimental spectra and therefore provide insight into fine structural during initial steps.