메뉴 건너뛰기




Volumn 108, Issue 20, 2012, Pages

Novel structural motifs in low energy phases of LiAlH 4

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; CRYSTAL STRUCTURE PREDICTION; HYDROGEN STORAGE MATERIALS; IONIC CRYSTALS; LOW ENERGIES; POLYMERIC NETWORKS; REHYDROGENATION; SIMILAR MATERIAL; STABILITY PROBLEM; STABLE STRUCTURES; STRUCTURAL MOTIFS;

EID: 84861618559     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.108.205505     Document Type: Article
Times cited : (49)

References (48)
  • 1
    • 43049128533 scopus 로고    scopus 로고
    • Density functional theory for hydrogen storage materials: Successes and opportunities
    • DOI 10.1088/0953-8984/20/6/064229, PII S0953898408636759
    • L.G. Hector, Jr. and J.F. Herbst, J. Phys. Condens. Matter 20, 064229 (2008). JCOMEL 0953-8984 10.1088/0953-8984/20/6/064229 (Pubitemid 351622664)
    • (2008) Journal of Physics Condensed Matter , vol.20 , Issue.6 , pp. 064229
    • Hector Jr., L.G.1    Herbst, J.F.2
  • 2
    • 0031131078 scopus 로고    scopus 로고
    • JALCEU 0925-8388 10.1016/S0925-8388(96)03049-6
    • B. Bogdanović and M. Schwickardi, J. Alloys Compd. 253-254, 1 (1997). JALCEU 0925-8388 10.1016/S0925-8388(96)03049-6
    • (1997) J. Alloys Compd. , vol.253-254 , pp. 1
    • Bogdanović, B.1    Schwickardi, M.2
  • 3
    • 56549116623 scopus 로고    scopus 로고
    • MATOBY 1369-7021 10.1016/S1369-7021(08)70251-7
    • P. Chen and M. Zhu, Mater. Today 11, 36 (2008). MATOBY 1369-7021 10.1016/S1369-7021(08)70251-7
    • (2008) Mater. Today , vol.11 , pp. 36
    • Chen, P.1    Zhu, M.2
  • 7
    • 33947481608 scopus 로고
    • INOCAJ 0020-1669 10.1021/ic50025a009
    • J. Block and A.P. Gray, Inorg. Chem. 4, 304 (1965). INOCAJ 0020-1669 10.1021/ic50025a009
    • (1965) Inorg. Chem. , vol.4 , pp. 304
    • Block, J.1    Gray, A.P.2
  • 8
    • 0037153131 scopus 로고    scopus 로고
    • Interaction of hydrogen with metal nitrides and imides
    • DOI 10.1038/nature01210
    • P. Chen, Z. Xiong, J. Luo, J. Lin, and K.L. Tan, Nature (London) 420, 302 (2002). NATUAS 0028-0836 10.1038/nature01210 (Pubitemid 35398182)
    • (2002) Nature , vol.420 , Issue.6913 , pp. 302-304
    • Chen, P.1    Xiong, Z.2    Luo, J.3    Lin, J.4    Lee Tan, K.5
  • 10
    • 33846347970 scopus 로고    scopus 로고
    • 4
    • DOI 10.1016/j.cattod.2006.09.006, PII S0920586106006201
    • Z. Xiong, J. Hu, G. Wu, Y. Liu, and P. Chen, Catal. Today 120, 287 (2007). CATTEA 0920-5861 10.1016/j.cattod.2006.09.006 (Pubitemid 46135914)
    • (2007) Catalysis Today , vol.120 , Issue.SPEC. ISS. 3-4 , pp. 287-291
    • Xiong, Z.T.1    Hu, J.J.2    Wu, G.T.3    Liu, Y.F.4    Chen, P.5
  • 13
    • 0037131878 scopus 로고    scopus 로고
    • 4 studied by combined powder neutron and X-ray diffraction
    • DOI 10.1016/S0925-8388(02)00517-0, PII S0925838802005170
    • B. Hauback, H. Brinks, and H. Fjellvåg, J. Alloys Compd. 346, 184 (2002). JALCEU 0925-8388 10.1016/S0925-8388(02)00517-0 (Pubitemid 35264369)
    • (2002) Journal of Alloys and Compounds , vol.346 , Issue.1-2 , pp. 184-189
    • Hauback, B.C.1    Brinks, H.W.2    Fjellvag, H.3
  • 17
    • 10844243794 scopus 로고    scopus 로고
    • 4: Predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics
    • DOI 10.1063/1.1795731
    • J.K. Kang, J.Y. Lee, R.P. Muller, and W.A. Goddard, J. Chem. Phys. 121, 10623 (2004). JCPSA6 0021-9606 10.1063/1.1795731 (Pubitemid 40001607)
    • (2004) Journal of Chemical Physics , vol.121 , Issue.21 , pp. 10623-10633
    • Kang, J.K.1    Lee, J.Y.2    Muller, R.P.3    Goddard III, W.A.4
  • 18
    • 33646173381 scopus 로고    scopus 로고
    • CHPLBC 0009-2614 10.1016/j.cplett.2006.03.058
    • T.J. Frankcombe and G. Kroes, Chem. Phys. Lett. 423, 102 (2006). CHPLBC 0009-2614 10.1016/j.cplett.2006.03.058
    • (2006) Chem. Phys. Lett. , vol.423 , pp. 102
    • Frankcombe, T.J.1    Kroes, G.2
  • 19
    • 34447630311 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.76.024112
    • X. Ke and C. Chen, Phys. Rev. B PRBMDO 1098-0121 76, 024112 (2007). 10.1103/PhysRevB.76.024112
    • (2007) Phys. Rev. B , vol.76 , pp. 024112
    • Ke, X.1    Chen, C.2
  • 20
    • 2942692078 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1724816
    • S. Goedecker, J. Chem. Phys. 120, 9911 (2004). JCPSA6 0021-9606 10.1063/1.1724816
    • (2004) J. Chem. Phys. , vol.120 , pp. 9911
    • Goedecker, S.1
  • 21
    • 78650407021 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.3512900
    • M. Amsler and S. Goedecker, J. Chem. Phys. 133, 224104 (2010). JCPSA6 0021-9606 10.1063/1.3512900
    • (2010) J. Chem. Phys. , vol.133 , pp. 224104
    • Amsler, M.1    Goedecker, S.2
  • 30
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 31
  • 32
    • 1842816907 scopus 로고
    • PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188
    • H.J. Monkhorst and J.D. Pack, Phys. Rev. B PLRBAQ 0556-2805 13, 5188 (1976). 10.1103/PhysRevB.13.5188
    • (1976) Phys. Rev. B , vol.13 , pp. 5188
    • Monkhorst, H.J.1    Pack, J.D.2
  • 33
    • 84861598203 scopus 로고    scopus 로고
    • See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.108.205505 for atomic coordinates for all structures discussed in this Letter.
  • 34
    • 23544464216 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.51.8610
    • C. Lee and X. Gonze, Phys. Rev. B PRBMDO 0163-1829 51, 8610 (1995). 10.1103/PhysRevB.51.8610
    • (1995) Phys. Rev. B , vol.51 , pp. 8610
    • Lee, C.1    Gonze, X.2
  • 35
    • 0012050648 scopus 로고    scopus 로고
    • SSPHAE 0081-1947 10.1016/S0081-1947(08)60248-9
    • W. Aulbur, L. Jönsson, and J. Wilkins, Solid State Phys. 54, 1 (1999). SSPHAE 0081-1947 10.1016/S0081-1947(08)60248-9
    • (1999) Solid State Phys. , vol.54 , pp. 1
    • Aulbur, W.1    Jönsson, L.2    Wilkins, J.3
  • 38
    • 34547139312 scopus 로고    scopus 로고
    • Erratum: Hybrid functionals based on a screened Coulomb potential (Journal of Chemical Physics (2003) 118 (8207))
    • DOI 10.1063/1.2204597
    • J. Heyd, G.E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006). JCPSA6 0021-9606 10.1063/1.2204597 (Pubitemid 43877849)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.21 , pp. 219906
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 39
    • 2442537377 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.54.11169
    • G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). PRBMDO 1098-0121 10.1103/PhysRevB.54.11169
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmüller, J.2
  • 43
    • 77956517818 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.82.024110
    • J.F. Herbst, L.G. Hector, and W. Wolf, Phys. Rev. B PRBMDO 1098-0121 82, 024110 (2010). 10.1103/PhysRevB.82.024110
    • (2010) Phys. Rev. B , vol.82 , pp. 024110
    • Herbst, J.F.1    Hector, L.G.2    Wolf, W.3
  • 45
    • 43949147233 scopus 로고    scopus 로고
    • 2 and hydrogen storage mechanisms in amide-hydride system
    • DOI 10.1021/ja800300e
    • H. Wu, J. Am. Chem. Soc. 130, 6515 (2008). JACSAT 0002-7863 10.1021/ja800300e (Pubitemid 351706115)
    • (2008) Journal of the American Chemical Society , vol.130 , Issue.20 , pp. 6515-6522
    • Wu, H.1
  • 47
    • 21544436440 scopus 로고
    • INOCAJ 0020-1669 10.1021/ic50071a005
    • J.W. Turley and H.W. Rinn, Inorg. Chem. 8, 18 (1969). INOCAJ 0020-1669 10.1021/ic50071a005
    • (1969) Inorg. Chem. , vol.8 , pp. 18
    • Turley, J.W.1    Rinn, H.W.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.