0000000001305977

AUTHOR

O. Lopez-acevedo

showing 5 related works from this author

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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CCDC 813689: Experimental Crystal Structure Determination

2012

Related Article: K.Salorinne, O.Lopez-Acevedo, E.Nauha, H.Hakkinen, M.Nissinen|2012|CrystEngComm|14|347|doi:10.1039/c1ce05737e

Space GroupCrystallographyCrystal System(mu~2~-281420-tetraethyl-4101622-tetramethoxy-612:1824-bis(369-trioxaundecane-111-dioxy)calix(4)arene)-diethanol-di-silver bis(hexafluorophosphate)Crystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 813688: Experimental Crystal Structure Determination

2012

Related Article: K.Salorinne, O.Lopez-Acevedo, E.Nauha, H.Hakkinen, M.Nissinen|2012|CrystEngComm|14|347|doi:10.1039/c1ce05737e

Space GroupCrystallographyCrystal System281420-Tetraethyl-4101622-tetramethoxy-612:1824-bis(369-trioxaundecane-111-dioxy)calix(4)arene-methanol-silver(i) hexafluorophosphate methanol solvate sesquihydrateCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 813691: Experimental Crystal Structure Determination

2012

Related Article: K.Salorinne, O.Lopez-Acevedo, E.Nauha, H.Hakkinen, M.Nissinen|2012|CrystEngComm|14|347|doi:10.1039/c1ce05737e

Space GroupCrystallographyCrystal System(mu2-281420-tetraethyl-4101622-tetramethoxy-612:1824-bis(369-trioxaundecane-111-dioxy)calix(4)arene)-bis(propan-1-ol)-di-silver(i) bis(hexafluorophosphate)Crystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 813690: Experimental Crystal Structure Determination

2012

Related Article: K.Salorinne, O.Lopez-Acevedo, E.Nauha, H.Hakkinen, M.Nissinen|2012|CrystEngComm|14|347|doi:10.1039/c1ce05737e

Space GroupCrystallographyCrystal System(mu2-281420-tetraethyl-4101622-tetramethoxy-612:1824-bis(369-trioxaundecane-111-dioxy)calix(4)arene)-bis(propan-2-ol)-di-silver(i) bis(hexafluorophosphate)Crystal StructureCell ParametersExperimental 3D Coordinates
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