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Pregled bibliografske jedinice broj: 754974

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

Hummelshoj, J.S.; ...; Despoja, Vito; ...; Vegge, T.
Density functional theory based screening of ternary alkali-transition metal borohydrides : a computational material design project // The Journal of chemical physics, 131 (2009), 1; 014101, 8 doi:10.1063/1.3148892 (međunarodna recenzija, članak, znanstveni)

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

Autori
Hummelshoj, J.S. ; ... ; Despoja, Vito ; ... ; Vegge, T.

Izvornik
The Journal of chemical physics (0021-9606) 131 (2009), 1; 014101, 8

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
ab 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 alloys

Sažetak
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 (M(1)) ; and 1 alkali, alkaline earth or 3d/4d transition metal atom (M(2)) plus two to five (BH(4))(-) groups, i.e., M(1)M(2)(BH(4))(2-5), 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 M(1)(Al/Mn/Fe)(BH(4))(4), (Li/Na)Zn(BH(4))(3), and (Na/K)(Ni/Co)(BH(4))(3) alloys are found to be the most promising, followed by selected M(1)(Nb/Rh)(BH(4))(4) alloys.

Izvorni jezik
Engleski

Znanstvena područja
Fizika



POVEZANOST RADA

Ustanove:
Prirodoslovno-matematički fakultet, Zagreb

Profili:

Avatar Url Vito Despoja (autor)

Poveznice na cjeloviti tekst rada:

doi aip.scitation.org

Citiraj ovu publikaciju:

Hummelshoj, J.S.; ...; Despoja, Vito; ...; Vegge, T.
Density functional theory based screening of ternary alkali-transition metal borohydrides : a computational material design project // The Journal of chemical physics, 131 (2009), 1; 014101, 8 doi:10.1063/1.3148892 (međunarodna recenzija, članak, znanstveni)
Hummelshoj, J., ..., Despoja, V., ... & Vegge, T. (2009) Density functional theory based screening of ternary alkali-transition metal borohydrides : a computational material design project. The Journal of chemical physics, 131 (1), 014101, 8 doi:10.1063/1.3148892.
@article{article, author = {Hummelshoj, J.S. and Despoja, Vito and Vegge, T.}, year = {2009}, pages = {8}, DOI = {10.1063/1.3148892}, chapter = {014101}, keywords = {ab 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 alloys}, journal = {The Journal of chemical physics}, doi = {10.1063/1.3148892}, volume = {131}, number = {1}, issn = {0021-9606}, title = {Density functional theory based screening of ternary alkali-transition metal borohydrides : a computational material design project}, keyword = {ab 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 alloys}, chapternumber = {014101} }
@article{article, author = {Hummelshoj, J.S. and Despoja, Vito and Vegge, T.}, year = {2009}, pages = {8}, DOI = {10.1063/1.3148892}, chapter = {014101}, keywords = {ab 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 alloys}, journal = {The Journal of chemical physics}, doi = {10.1063/1.3148892}, volume = {131}, number = {1}, issn = {0021-9606}, title = {Density functional theory based screening of ternary alkali-transition metal borohydrides : a computational material design project}, keyword = {ab 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 alloys}, chapternumber = {014101} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE

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