Related papers: Reactive Force Field for Proton Diffusion in BaZrO…
The thermally activated proton diffusion in BaZr0.9Y0.1O3-{\delta} was studied with electrochemical impedance spectroscopy (IS) and quasi-elastic neutron scattering (QENS) in the temperature range from 300 K to 900 K. The diffusivities for…
Y-doped BaZrO$_3$ is a promising proton conductor for intermediate temperature solid oxide fuel cells. In this work, a combination of static DFT calculations and DFT based molecular dynamics (DFT-MD) was used to study proton conduction in…
The energy landscape and diffusion barriers of protonic defects in Gd-doped BaCeO3, a compound candidate as electrolyte for protonic ceramic fuel cells, have been investigated by density functional theory calculations, starting from a…
First-principles molecular dynamics simulations have been employed to analyze the proton diffusion in cubic BaZrO3 perovskite at 1300K, and a non-linear effect of an applied isometric strain of 2% on the lattice parameter has been observed.…
Experiments have evidenced proton pairing in Y-doped BaZrO3. However, the nature of proton pairing and its impact on conduction remain insufficiently understood theoretically. Here, through quantitative computational analysis of…
Yttrium substituted BaZrO3, with nominal composition BaZr0.9Y0.1O3, a ceramic proton conductor, was subject to impedance spectroscopy for temperatures 300 K < T < 715 K at mechanical pressures 1 GPa < p < 2 GPa. The activation energies Ea…
Fast proton conduction mechanism is of key importance for achieving high performance in fuel cell membranes, batteries, supercapacitors, and electrochromic materials. Enhanced proton diffusion is often observed in hydrated materials where…
Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficiently used in molecular dynamics computer simulations. Within…
The Empirical Valence Bond (EVB) method offers a suitable framework to obtain reactive potentials through the coupling of non-reactive force fields. However, most of the implemented functional forms for the coupling terms depend on complex…
Proton motions in hydrated proton conducting perovskites BaZr_{0.90}A_{0.10}O_{2.95} (A = Y and Sc) have been investigated using quasielastic neutron scattering. The results reveal a localized motion on the ps time scale and with an…
Respiration in bacteria involves a sequence of energetically-coupled electron and proton transfers creating an electrochemical gradient of protons (a proton-motive force) across the inner bacterial membrane. With a simple kinetic model we…
10 MeV proton-irradiation effects on a YBCO-based test structure were analyzed by measuring its current-voltage (IV) characteristics for different cumulated fluences. For fluences of up to $\sim$80$\cdot$10$^9$~p/cm$^2$ no changes in the…
Among various perovskite proton conducting oxides, Y-doped BaZrO3 perovskite is a promising material for electrochemical hydrogen devices due to the good chemical stability and higher proton conductivity at higher operating temperatures…
We present a two-state empirical valence bond (EVB) potential describing interactions between sulphuric acid and water molecules and designed to model proton transfer between them within a classical dynamical framework. The potential has…
Proton-conducting oxides have potential applications in hydrogen sensors, hydrogen pumps, and other electrochemical devices including the tritium purification and recovery systems of nuclear fusion reactors. Although the distribution of…
BaZrO3 exhibits excellent proton conductivity and good high-temperature stability. It is therefore a promising electrolyte material for solid oxide fuel cells. The stability of BaZrO3 at high temperatures is generally explained by the low…
We study the effects of irradiating water with 3 MeV protons at high doses by observing the motion of charged polystyrene beads outside the proton beam. By single-particle tracking, we measure a radial velocity of the order of microns per…
In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…
We apply a dynamical three-constituent quark light-front model to study the proton. The dynamics is based on the notion of a diquark (bound or virtual) as the dominant interaction channel, which paramaterizes a contact interaction between…
Recent experimental studies of molten metal droplets wetting high temperature reactive substrates have established that the majority of triple-line motion occurs when inertial effects are dominant. In light of these studies, this paper…