Multislice simulations for in-situ HRTEM studies of nanostructured magnesium hydride at ambient hydrogen pressure
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Updated: Mar 7, 2026
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Alexander Surrey1, Ludwig Schultz1, Bernd Rellinghaus2
1IFW Dresden, Institute for Metallic Materials, P.O. Box 270116, D-01171 Dresden, Germany; Institut für Festkörperphysik, Technische Universität Dresden, D-01062 Dresden, Germany.
Abstract:
The use of transmission electron microscopy (TEM) for the structural characterization of many nanostructured hydrides, which are relevant for solid state hydrogen storage, is hindered due to a rapid decomposition of the specimen upon irradiation with the electron beam. Environmental TEM allows to stabilize the hydrides by applying a hydrogen back pressure of up to 4.5 bar in a windowed environmental cell. The feasibility of high-resolution TEM (HRTEM) investigations of light weight metals and metal hydrides in such a "nanoreactor" is studied theoretically by means of multislice HRTEM contrast simulations using Mg and its hydride phase, MgH2, as model system. Such a setup provides the general opportunity to study dehydrogenation and hydrogenation reactions at the nanoscale under technological application conditions. We analyze the dependence of both the spatial resolution and the HRTEM image contrast on parameters such as the defocus, the metal/hydride thickness, and the hydrogen pressure in order to explore the possibilities and limitations of in-situ experiments with windowed environmental cells. Such simulations may be highly valuable to pre-evaluate future experimental studies.
