On the analysis of X-ray absorption spectra for polyoxometallates
On the analysis of X-ray absorption spectra for polyoxometallates
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DOI：
10.1016/j.cplett.2021.138893
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发表时间：
2021-07-29
影响因子：
2.8
通讯作者：
Penfold, T. J.
中科院分区：
文献类型：
--
作者：
Falbo, E.;Rankine, C. D.;Penfold, T. J.
对凯金型多金属氧酸盐还原后x射线吸收光谱的变化进行了详细的理论分析。我们的分析表明，减少24个电子导致形成3个金属三角形，包含9个Mo-Mo键；低于之前的报道。通过结合分子动力学（MD）模拟和深度神经网络（DNN）预测x射线吸收近边结构（XANES）光谱，我们能够重现实验光谱中观察到的趋势，从而深入了解初始还原步骤中的精细结构变化。
A detailed theoretical analysis is performed on the X-ray absorption spectral changes occurring when a Keggintype polyoxometalate is reduced. Our analysis demonstrates that reduction by 24 electrons leads to the formation of 3 metal triangles containing 9 Mo-Mo bonds; lower than previously reported. By combining molecular dynamics (MD) simulations with a deep neural network (DNN) for predicting X-ray absorption near edge structure (XANES) spectra, we are able to reproduce the trends observed in the experimental spectra and therefore provide insight into the fine structural changes during the initial reduction steps.