Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials

The role of V2O5 on the dehydrogenation and hydrogenation in magnesium hydride: An ab initio study

(2008) A. J. Du et al.   APPLIED PHYSICS LETTERS

Effective metal dispersion in pyridinelike nitrogen doped graphenes for hydrogen storage

(2008) Gyubong Kim et al.   APPLIED PHYSICS LETTERS

Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces

(2008) M. Pozzo et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

High-Capacity Room-Temperature Hydrogen Storage in Carbon Nanotubes via Defect-Modulated Titanium Doping

(2008) S. A. Shevlin et al.   Journal of Physical Chemistry C

Lightest Borohydride Probed by Synchrotron X-ray Diffraction: Experiment Calls for a New Theoretical Revision

(2008) Yaroslav Filinchuk et al.   Journal of Physical Chemistry C

Large-Scale Screening of Metal Hydride Mixtures for High-Capacity Hydrogen Storage from First-Principles Calculations

(2008) Sudhakar V. Alapati et al.   Journal of Physical Chemistry C

Materials challenges for hydrogen storage

(2008) Z.X. Guo et al.   JOURNAL OF THE EUROPEAN CERAMIC SOCIETY

Hydrogen-induced magnetization and tunable hydrogen storage in graphitic structures

(2008) Yang Lei et al.   PHYSICAL REVIEW B

Pressure-temperature phase diagram ofLiBH4: Synchrotron x-ray diffraction experiments and theoretical analysis

(2008) V. Dmitriev et al.   PHYSICAL REVIEW B

Li- and B-decorated cis-polyacetylene: A computational study

(2008) S. Li et al.   PHYSICAL REVIEW B

Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations

(2008) M. Pozzo et al.   PHYSICAL REVIEW B

High Capacity Hydrogen Absorption in Transition Metal-Ethylene Complexes Observed via Nanogravimetry

(2008) A. B. Phillips et al.   PHYSICAL REVIEW LETTERS

Predicting Enthalpies of Molecular Substances: Application toLiBH4

(2008) N. A. Zarkevich et al.   PHYSICAL REVIEW LETTERS

Calcium as the Superior Coating Metal in Functionalization of Carbon Fullerenes for High-Capacity Hydrogen Storage

(2008) Mina Yoon et al.   PHYSICAL REVIEW LETTERS

Thermodynamically tuning LiBH4 by fluorine anion doping for hydrogen storage: A density functional study

(2007) Lichang Yin et al.   CHEMICAL PHYSICS LETTERS

Crystal structure determination and reaction pathway of amide–hydride mixtures

(2007) Job Rijssenbeek et al.   JOURNAL OF ALLOYS AND COMPOUNDS

The reaction pathway and rate-limiting step of dehydrogenation of the LiHN2+LiH mixture

(2007) Leon L. Shaw et al.   JOURNAL OF POWER SOURCES