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DFT based screening of ternary alkali-transition metal borohydrides : a computational materials design project

dc.contributor.authorHummelshøj, J. S.
dc.contributor.authorLandis, D. D.
dc.contributor.authorVoss, J
dc.contributor.authorJiang, T.
dc.contributor.authorTekin, A
dc.contributor.authorBork, N.
dc.contributor.authorDułak, M.
dc.contributor.authorMortensen, J. J.
dc.contributor.authorAdamska, L.
dc.contributor.authorAndersin, J.
dc.contributor.authorBaran, J. D.
dc.contributor.authorBarmparis, G. D.
dc.contributor.authorBell, F.
dc.contributor.authorBezanilla, A. L.
dc.contributor.authorBjork, J.
dc.contributor.authorBjörketun, M. E.
dc.contributor.authorBleken, F.
dc.contributor.authorBuchter, F.
dc.contributor.authorBürkle, M.
dc.contributor.authorBurton, P. D.
dc.contributor.authorBuus, B. B.
dc.contributor.authorCalborean, A.
dc.contributor.authorCalle-Vallejo, F.
dc.contributor.authorCasolo, S.
dc.contributor.authorChandler, B. D.
dc.contributor.authorChi, D. H.
dc.contributor.authorCzekaj, I.
dc.contributor.authorDatta, S.
dc.contributor.authorDatye, A.
dc.contributor.authorDeLaRiva, A.
dc.contributor.authorDespoja, V.
dc.contributor.authorDobrin, S.
dc.contributor.authorEngelund, M.
dc.contributor.authorFerrighi, L.
dc.contributor.authorFrondelius, P.
dc.contributor.authorQ. Fu, Q.
dc.contributor.authorFuentes, A.
dc.contributor.authorFürst, J.
dc.contributor.authorGarcía-Fuente,A.
dc.contributor.authorGavnholt, J.
dc.contributor.authorGoeke, R.
dc.contributor.authorGudmundsdottir, S.
dc.contributor.authorHammond, K. D.
dc.contributor.authorHansen,H. A.
dc.contributor.authorHibbitts, D.
dc.contributor.authorHobi, E. Jr.
dc.contributor.authorHowalt, J. G.
dc.contributor.authorHruby, S. L.
dc.contributor.authorHuth, A.
dc.contributor.authorIsaeva, L.
dc.contributor.authorJelic, J.
dc.contributor.authorJensen, I. J. T.
dc.contributor.authorKacprzak, K. A.
dc.contributor.authorKelkkanen, A.
dc.contributor.authorKelsey, D.
dc.contributor.authorKesanakurthi, D. S.
dc.contributor.authorKleis, J.
dc.contributor.authorKlüpfel, P. J.
dc.contributor.authorKonstantinov, I.
dc.contributor.authorKorytar, R.
dc.contributor.authorKoskinen, P.
dc.contributor.authorKrishna, C.
dc.contributor.authorKunkes, E.
dc.contributor.authorLarsen, A. H.
dc.contributor.authorLastra, J. M. G.
dc.contributor.authorLin, H.
dc.contributor.authorLopez-Acevedo, O. Mantega, M.
dc.contributor.authorMartínez, J. I.
dc.contributor.authorMesa, I. N.
dc.contributor.authorMowbray, D. J.
dc.contributor.authorMýrdal, J. S. G.
dc.contributor.authorNatanzon, Y.
dc.contributor.authorNistor, A.
dc.contributor.authorOlsen, T.
dc.contributor.authorPark, H.
dc.contributor.authorPedroza, L. S.
dc.contributor.authorPetzold, V.
dc.contributor.authorPlaisance, C.
dc.contributor.authorRasmussen, J. A.
dc.contributor.authorRen, H.
dc.contributor.authorRizzi, M.
dc.contributor.authorRonco,A. S.
dc.contributor.authorRostgaard, C.
dc.contributor.authorSaadi, S.
dc.contributor.authorSalguero, L. A.
dc.contributor.authorSantos, E. J. G.
dc.contributor.authorSchoenhalz,A. L.
dc.contributor.authorShen, J.
dc.contributor.authorSmedemand, M.
dc.contributor.authorStausholm-Møller, O. J.
dc.contributor.authorStibius, M.
dc.contributor.authorStrange, M.
dc.contributor.authorSu, H. B.
dc.contributor.authorTemel, B.
dc.contributor.authorToftelund, A.
dc.contributor.authorTripkovic, V.
dc.contributor.authorVanin, M.
dc.contributor.authorViswanathan, V.
dc.contributor.authorVojvodic, A.
dc.contributor.authorWang, S.
dc.contributor.authorWellendorff, J.
dc.contributor.authorThygesen, K. S.
dc.contributor.authorRossmeisl, J.
dc.contributor.authorBligaard, T.
dc.contributor.authorJacobsen, K. W.
dc.contributor.authorNørskov, J. K.
dc.contributor.authorVegge, T.
dc.date.accessioned2024-10-16T10:07:42Z
dc.date.available2024-10-16T10:07:42Z
dc.date.issued2009
dc.identifier.citationHummelshøj, J. S., Landis, D.D., Voss, J., Jiang, T., Tekin, A., Bork, N., Dułak, M., Mortensen, J.J., Adamska, L., Andersin, J., Baran, J. D., Barmparis, G. D., Bell, F., Bezanilla, A. L., Bjork, J., Björketun, M. E., Bleken, F., Buchter, F., Bürkle, M., . . . Vegge, T. (2009). DFT based screening of ternary alkali-transition metal borohydrides : a computational materials design project. <i>Journal of Chemical Physics</i>, <i>131</i>(1), Article 014101. <a href="https://doi.org/10.1063/1.3148892" target="_blank">https://doi.org/10.1063/1.3148892</a>
dc.identifier.otherCONVID_19389649
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/97467
dc.description.abstractWe 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., M1M2(BH4)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 M1(Al/Mn/Fe)(BH4)4, (Li/Na)Zn(BH4)3, and (Na/K)(Ni/Co)(BH4)3 alloys are found to be the most promising, followed by selected M1(Nb/Rh)(BH4)4 alloys.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherAmerican Institute of Physics
dc.relation.ispartofseriesJournal of Chemical Physics
dc.rightsCC BY 4.0
dc.titleDFT based screening of ternary alkali-transition metal borohydrides : a computational materials design project
dc.typeresearch article
dc.identifier.urnURN:NBN:fi:jyu-202410166333
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosDepartment of Physicsen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.relation.issn0021-9606
dc.relation.numberinseries1
dc.relation.volume131
dc.type.versionpublishedVersion
dc.rights.copyright© 2009 American Institute of Physics
dc.rights.accesslevelopenAccessfi
dc.type.publicationarticle
dc.subject.ysotiheysfunktionaaliteoria
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p28852
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.1063/1.3148892
jyx.fundinginformationThe authors acknowledge financial support by the European Commission DG Research (Contract No. SES6-2006- 51827/NESSHy), the Nordic Energy Research Council (Contract No. 06-HYDRO-C15) and the Danish Center for Scientific Computing (DCSC) for computer time (Grant No. HDW-1103-06).
dc.type.okmA1


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