Revealing the Reaction Pathway of Anodic Hydrogen Evolution at Magnesium Surfaces in Aqueous Electrolytes.

Aqueous metal corrosion is a major economic concern in modern society. A phenomenon that has puzzled generations of scientists in this field is the so-called anomalous hydrogen evolution: the violent dissolution of magnesium under electron-deficient (anodic) conditions, accompanied by strong hydrogen evolution and a key mechanism hampering Mg technology. Experimental studies have indicated the presence of univalent Mg in solution, but these findings have been largely ignored because they defy our common chemical understanding and evaded direct experimental observation.

Optical Properties and Metal-Dependent Charge Transfer in Iodido Pentelates.

Lead-free heavy halogenido metalates are currently under intense investigation, as they show similarly promising semiconducting properties as their famous but toxic lead relatives. A major interest in this regard is the understanding and control of optical properties with the goal of designing highly efficient photoconducting materials. Here, we present two isostructural iodido pentelates (Hpyz) E I  ⋅ 2H O (pyz=pyrazine; E=Sb, Bi).

Dielectric Properties of Nanoconfined Water from Thermopotentiostat Molecular Dynamics.

We discuss how to include our recently proposed thermopotentiostat technique [Deissenbeck et al. 2021, 126, 136803] into any existing molecular dynamics (AIMD) package. Using thermopotentiostat AIMD simulations in the canonical NVTΦ ensemble at a constant electrode potential, we compute the polarization bound charge and dielectric response of interfacial water from first principles.

Mode-selective ballistic pathway to a metastable electronic phase.

Exploiting vibrational excitation for the dynamic control of material properties is an attractive goal with wide-ranging technological potential. Most metal-to-insulator transitions are mediated by few structural modes and are, thus, ideal candidates for selective driving toward a desired electronic phase. Such targeted navigation within a generally multi-dimensional potential energy landscape requires microscopic insight into the non-equilibrium pathway.

Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach.

We introduce a novel approach to sample the canonical ensemble at constant temperature and applied electric potential. Our approach can be straightforwardly implemented into any density-functional theory code. Using thermopotentiostat molecular dynamics simulations allows us to compute the dielectric constant of nanoconfined water without any assumptions for the dielectric volume.