Related papers: Hydrogenating VO2 with protons in acid solution
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Spatial phase inhomogeneity at the nano- to microscale is widely observed in strongly-correlated electron materials. The underlying mechanism and possibility of artificially controlling the phase inhomogeneity are still open questions of…
The solvation structure of protons in aqueous media is highly relevant to electric properties and to proton transport in liquids and membranes. At ambient temperature, polar liquids display structural fluctuations on femto- to picosecond…
The fabrication of artificial materials by stacking of individual two-dimensional (2D) materials is amongst one of the most promising research avenues in the field of 2D materials. Moreover, this strategy to fabricate new man-made materials…
Proton-conducting solid oxide fuel cells (PC-SOFCs) are pivotal for their high proton conductivity and superior performance. The proton conduction mechanism is commonly described by the Grotthuss mechanism, involving proton rotation and…
Exploring two-dimensional (2D) materials with magnetic ordering is a focus of current research. It remains a challenge to achieve tunable magnetism in a material of one-atom-thickness without introducing extrinsic magnetic atoms or defects.…
Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with environment. Considering several examples of hybrid framework materials with different structural…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…
We report the preparation of sodium alanate, a promising hydrogen storage material, in a thin film form using co-sputtering in a reactive atmosphere of atomic hydrogen. We study the phase formation and distribution, and the hydrogen…
We report on the systematic evolution of vortex pinning behavior in isovalent doped single crystals of BaFe2(As1-xPx)2. Proceeding from optimal doped to ovedoped samples, we find a clear transfor- mation of the magnetization hysteresis from…
Metal-insulator transitions in two dimensional materials represent a great opportunity for fast, low energy and ultra-dense switching devices. Due to the small energy difference between its semimetallic and semiconducting crystal phases,…
Presented here is a description of the ionization of hydrogen and hydrogenic ions by antiproton-impact, based on very large scale numerical solutions of the time-dependent Schr\"odinger equation in three spatial dimensions and on analysis…
With the best overall electronic and thermal properties, single crystal diamond (SCD) is the extreme wide bandgap material that is expected to revolutionize power electronics and radio-frequency electronics in the future. However, turning…
Hydrated excess protons under hydrophobic confinement are a critical component of charge transport behavior and reactivity in nanoporous materials and biomolecular systems. Herein excess proton confinement effects are computationally…
Traditional inorganic semiconductors can be electronically doped with high precision. Conversely, there is still conjecture regarding the assessment of the electronic doping density in metal-halide perovskites, not to mention of a control…
We use a combination of ab initio calculations and statistical mechanics to investigate the substitution of Li+ for Mg2+ in magnesium hydride (MgH2) accompanied by the formation of hydrogen vacancies with positive charge (with respect to…
Laser-driven proton acceleration from novel cryogenic hydrogen target of the thickness of tens of microns irradiated by multiPW laser pulse is investigated here for relevant laser parameters accessible in near future. It is demonstrated…
Two-dimensional materials (2DM) have attracted much interest due to their distinct optical, electronic, and catalytic properties. These properties can be by tuned a range of methods including substitutional doping or, as recently…
Catalyzing capping layers on top of metal hydrides are often employed to enhance the hydrogenation kinetics of metal-hydride based systems such as hydrogen sensors. Here, we experimentally study the hydrogenation kinetics of capping layers…
An effective Hamiltonian is considered for hydrogen bonding between two molecules due to the quantum mechanical interaction between the orbitals of the H-atom and the donor and acceptor atoms in the molecules. The Hamiltonian acts on two…