Search results for "Materials research"

showing 2 items of 2 documents

Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.

2009

We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K M1; and 1 alkali, alkaline earth or 3d / 4d transition metal atom M2 plus two to five BH4  groups, i.e., M1M2BH42‐5, using a number of model structures with trigonal, tetrahedral, octahedral, and free coordination of the metal borohydride complexes. Of the over 700 investigated structures, about 20 were predicted to form potentially stable alloys with promising decomposition energies. The M1Al/ Mn/ FeBH44, Li/ NaZnBH43, and Na/ KNi/ CoBH43 alloys are …

Inorganic chemistryGeneral Physics and Astronomy02 engineering and technologyab initio calculations ; aluminium alloys ; boron alloys ; cobalt alloys ; decomposition ; density functional theory ; electronic structure ; hydrogen ; hydrogen storage ; iron alloys ; lithium alloys ; manganese alloys ; nickel alloys ; niobium alloys ; potassium alloys ; rhodium alloys ; sodium alloys ; thermodynamics ; zinc alloysMaterialeforskning010402 general chemistryBorohydride01 natural sciences7. Clean energyMetalHydrogen storagechemistry.chemical_compoundMaterials and systems for energy storageTransition metalAb initio quantum chemistry methodsMaterialer og systemer til energilagringPhysical and Theoretical ChemistryMaterials research021001 nanoscience & nanotechnologyAlkali metal0104 chemical scienceschemistryvisual_artvisual_art.visual_art_mediumPhysical chemistryDensity functional theory0210 nano-technologyTernary operationThe Journal of chemical physics
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Synthesis of graphene oxide-intercalated α-hydroxides by metathesis and their decomposition to graphene/metal oxide composites

2010

Graphene oxide-intercalated alpha-metal hydroxides were prepared using layers from the delaminated colloidal dispersions of cetyltrimethylammonium-intercalated graphene oxide and dodecylsulfate-intercalated alpha-hydroxide of nickel/cobalt as precursors. The reaction of the two dispersions leads to de-intercalation of the interlayer ions from both the layered solids and the intercalation of the negatively charged graphene oxide sheets between the positively charged layers of the alpha-hydroxide. Thermal decomposition of the intercalated solids yields graphene/nanocrystalline metal oxide composites. Electron microscopy analysis of the composites indicates that the nanoparticles are intercala…

Materials scienceGrapheneMaterials Research CentreGraphene foamInorganic chemistryIntercalation (chemistry)Thermal decompositionOxidechemistry.chemical_elementGeneral Chemistrylaw.inventionchemistry.chemical_compoundchemistrylawGeneral Materials ScienceComposite materialCobaltGraphene nanoribbonsGraphene oxide paperCarbon
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