Room-Temperature Fast H Conduction in Oxygen-Substituted Lanthanum Hydride.

The hydride ion (H) is a unique anionic species that exhibits high reactivity and chemical energy. H conductors are key materials to utilize advantages of H for applications, such as chemical reactors and energy storage systems. However, low H conductivity at room temperature (RT) in current H conductors limit their applications.

Dopant driven tuning of the hydrogen oxidation mechanism at the pore/nickel/zirconia triple phase boundary.

The effects of cation dopants in zirconia on the H2 oxidation mechanism at the pore/nickel/zirconia triple phase boundary (TPB) were theoretically examined. Y, Sc, Al, Ce, and Ca were considered as dopants, and on-boundary, O-migration, and H-migration reaction mechanisms were examined. Based on density functional theory calculations, Y as a dopant favored the on-boundary mechanism with water molecule formation within the immediate proximity of the TPB.

Effect of cation dopants in zirconia on interfacial properties in nickel/zirconia systems: an atomistic modeling study.

Cation doping is often used to stabilize the cubic or tetragonal phase of zirconia for enhanced thermomechanical and electrochemical properties. In the present paper we report a combined density functional theory (DFT) and molecular dynamics study of the effect of Sc, Y, and Ce dopants on properties of Ni/[Formula: see text] interfaces and nickel sintering. First, we develop an MD model that is based on DFT data for various nickel/zirconia interfaces.

Development of a new dipole model: interatomic potential for yttria-stabilized zirconia for bulk and surface.

We developed a new interatomic potential for yttria-stabilized zirconia (YSZ) based on the dipole model initially proposed by Tangney and Scandolo. It is demonstrated that the potential can successfully reproduce not only basic bulk properties, including interaction between point defects, but also energies and structures of clean (1 1 0) and (1 1 1) surfaces. We confirmed that the highly perturbed structure of (1 1 0) surface doped by yttria is in a good agreement with results of DFT calculations.