First-principles study of Ti-catalyzed hydrogen chemisorption on an Al surface: A critical first step for reversible hydrogen storage in NaAlH4

Article Abstract:

A study uses a computational approach to understand the reversible hydrogen storage in Ti-doped NaAlH4 and proposes a plausible first step in the rehydrogenation mechanism. The study gives insight into the catalytic role played by the Ti atoms on an Al surface in the chemisorption of molecular hydrogen and identifies the local arrangement of the Ti atoms responsible for the process.

Aluminum Hydride, Analysis, Hydrogenation, Hydrides

---

Ionic motion in crystalline cryolite

Article Abstract:

The character of the ion dynamics in crystalline cryolite, Na3ALF6 is examined in computer simulation using a polarizable ionic potential obtained by force fitting to ab initio electronic structure calculations. NMR studies, and the conductivity measurements, indicate a high degree of mobility, in both [Na.sup.+] ion diffusion and reorientation of the ALF6 octahedral units.

Science & research, Research, Nuclear magnetic resonance, Electron configuration

---

Orbital-free density functional theory applied to NaAlH4

Article Abstract:

The application of orbital-free density functional theory (OF-DFT) to NaAlH4, a potential hydrogen storage material, and related systems is presented. Calculations on AlH3 show that the failure to describe the Al-H interaction is related to the kinetic energy, functionals used rather than the local pseudopotentials, which are required within the OF-DFT approach.

Hydrogen bonding, Hydrogen bonds

Similar abstracts:

• Abstracts: Density functional theory study of formic acid adsorption on anatase TiO(sub 2)(001): geometries, energetics, and effects of coverage, hydration, and reconstruction
• Abstracts: Ab initio cluster model study of the chemisorption of CO on low-index platinum surfaces. Selectivity control for the catalytic 1,3-butadiene hydrogenation on Pt(111) and Pd(111) surfaces: Radical versus closed-shell intermediates
• Abstracts: On the shape and stability of a drop on a solid surface. Microcontact and macrocontact angles and the drop stability on a bare surface
• Abstracts: Measurement of SO2 solubility in ionic liquid. Desulfurization of SO2 and thiophene on surfaces and nanoparticles of molybdenum carbide: unexpected ligand and steric effects
• Abstracts: In situ electrochemical ESR and voltammetric studies on the anodic oxidation of para-haloanilines in acetonitrile

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.