Operando dynamics of the nanoscale atomic and electronic structure of materials for hydrogen storage

Abstract

Operando dynamics of the nanoscale atomic and electronic structure of materials for hydrogen storage

Bugaev A.L., Guda A.A., Dmitriev V.P., Lomachenko K.A., Pankin I.A., Smolentsev N.Yu., Soldatov M.A.,S oldatov A.V.

We have carried out the analysis on the scientific and technological literature on methods of calculation and analysis of the x-ray diffraction, x-ray absorption and Raman spectra used to analyse the structure of the materials for hydrogen storage under realistic operating conditions. The simulations were carried out for the series of small palladium nanoclusters with embedded hydrogen. Multiscale computer modelling was used to simulate the dynamics of structure of the materials during charge/discharge phases.

Keywords: hydrogen storage, XANES, x-ray diffraction, Raman scattering, fuel cell