메뉴 건너뛰기




Volumn 1, Issue 19, 2010, Pages 2968-2973

Role of schottky defects in hydrogen and metal diffusion in NaH, MgH 2, and NaMgH3

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC TRANSPORT; CHARGED DEFECTS; DIFFUSIVITIES; FIRST-PRINCIPLES CALCULATION; FRENKEL DEFECTS; H-RELATED DEFECTS; HYDROGEN IN METALS; METAL ATOMS; METAL DIFFUSION; METAL HYDRIDES; METAL SITES; SCHOTTKY; SCHOTTKY DEFECTS;

EID: 77957904346     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz101118f     Document Type: Article
Times cited : (32)

References (29)
  • 1
    • 0035891289 scopus 로고    scopus 로고
    • Hydrogen-Storage Materials for Mobile Applications
    • Schlapbach, L.; Zuttel, A. Hydrogen-Storage Materials for Mobile Applications Nature 2001, 414, 353-358
    • (2001) Nature , vol.414 , pp. 353-358
    • Schlapbach, L.1    Zuttel, A.2
  • 2
    • 33847690762 scopus 로고    scopus 로고
    • Hydrogen Storage in Destabilized Chemical Systems
    • Vajo, J. J.; Olson, G. L. Hydrogen Storage in Destabilized Chemical Systems Scr. Mater. 2007, 56, 829-834
    • (2007) Scr. Mater. , vol.56 , pp. 829-834
    • Vajo, J.J.1    Olson, G.L.2
  • 4
    • 33744476183 scopus 로고    scopus 로고
    • Identification of Destabilized Metal Hydrides for Hydrogen Storage Using First Principles Calculations
    • Alapati, S. V.; Johnson, J. K.; Sholl, D. S. Identification of Destabilized Metal Hydrides for Hydrogen Storage Using First Principles Calculations J. Phys. Chem. B 2006, 110, 8769-8776
    • (2006) J. Phys. Chem. B , vol.110 , pp. 8769-8776
    • Alapati, S.V.1    Johnson, J.K.2    Sholl, D.S.3
  • 5
    • 67749095991 scopus 로고    scopus 로고
    • First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H System
    • Ozolins, V.; Majzoub, E. H.; Wolverton, C. First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H System J. Am. Chem. Soc. 2009, 131, 230-237
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 230-237
    • Ozolins, V.1    Majzoub, E.H.2    Wolverton, C.3
  • 6
    • 35148832525 scopus 로고    scopus 로고
    • Thermodynamic Guidelines for the Prediction of Hydrogen Storage Reactions and Their Application to Destabilized Hydride Mixtures
    • Siegel, D. J.; Wolverton, C.; Ozolins, V. Thermodynamic Guidelines for the Prediction of Hydrogen Storage Reactions and Their Application to Destabilized Hydride Mixtures Phys. Rev. B 2007, 76, 134102-1-134102-6
    • (2007) Phys. Rev. B , vol.76 , pp. 1341021-1341026
    • Siegel, D.J.1    Wolverton, C.2    Ozolins, V.3
  • 7
    • 0031131078 scopus 로고    scopus 로고
    • Ti-Doped Alkali Metal Aluminium Hydrides as Potential Novel Reversible Hydrogen Storage Materials
    • Bogdanovic, B.; Schwickardi, M. Ti-Doped Alkali Metal Aluminium Hydrides as Potential Novel Reversible Hydrogen Storage Materials J. Alloys Compd. 1997, 253, 1-9
    • (1997) J. Alloys Compd. , vol.253 , pp. 1-9
    • Bogdanovic, B.1    Schwickardi, M.2
  • 9
    • 36849049734 scopus 로고    scopus 로고
    • Role of Charged Defects and Impurities in Kinetics of Hydrogen Storage Materials: A First-Principles Study
    • Peles, A.; Van de Walle, C. G. Role of Charged Defects and Impurities in Kinetics of Hydrogen Storage Materials: A First-Principles Study Phys. Rev. B 2007, 76, 214101-1-214101-5
    • (2007) Phys. Rev. B , vol.76 , pp. 2141011-2141015
    • Peles, A.1    Van De Walle, C.G.2
  • 11
    • 73149116422 scopus 로고    scopus 로고
    • 2 in Hydrogen Diffusion in Light Metal Borohydrides
    • 2 in Hydrogen Diffusion in Light Metal Borohydrides Phys. Chem. Chem. Phys. 2009, 11, 11106-11109
    • (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 11106-11109
    • Hao, S.Q.1    Sholl, D.S.2
  • 12
    • 77954718996 scopus 로고    scopus 로고
    • Hydrogen-Related Defects and the Role of Metal Additives in the Kinetics of Complex Hydrides: A First-Principles Study
    • Hoang, K.; Van de Walle, C. G. Hydrogen-Related Defects and the Role of Metal Additives in the Kinetics of Complex Hydrides: A First-Principles Study Phys. Rev. B 2009, 80, 214109-1-214109-10
    • (2009) Phys. Rev. B , vol.80 , pp. 21410901-21410910
    • Hoang, K.1    Van De Walle, C.G.2
  • 13
    • 58149469105 scopus 로고    scopus 로고
    • Hydrogen Vacancies Facilitate Hydrogen Transport Kinetics in Sodium Hydride Nanocrystallites
    • Singh, S.; Eijt, S. W. H. Hydrogen Vacancies Facilitate Hydrogen Transport Kinetics in Sodium Hydride Nanocrystallites Phys. Rev. B 2008, 78, 224110-1-224110-6
    • (2008) Phys. Rev. B , vol.78 , pp. 2241101-2241106
    • Singh, S.1    Eijt, S.W.H.2
  • 14
    • 58149159407 scopus 로고    scopus 로고
    • 3 via Concerted Motions of Charged Defects
    • 3 via Concerted Motions of Charged Defects Appl. Phys. Lett. 2008, 93, 251901-1-251901-3
    • (2008) Appl. Phys. Lett. , vol.93 , pp. 2519011-2519013
    • Hao, S.Q.1    Sholl, D.S.2
  • 17
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set
    • Kresse, G.; Furthmuller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15-50
    • Kresse, G.1    Furthmuller, J.2
  • 19
    • 33947302719 scopus 로고    scopus 로고
    • Using First Principles Calculations to Identify New Destabilized Metal Hydride Reactions for Reversible Hydrogen Storage
    • Alapati, S. V.; Johnson, J. K.; Sholl, D. S. Using First Principles Calculations to Identify New Destabilized Metal Hydride Reactions for Reversible Hydrogen Storage Phys. Chem. Chem. Phys. 2007, 9, 1438-1452
    • (2007) Phys. Chem. Chem. Phys. , vol.9 , pp. 1438-1452
    • Alapati, S.V.1    Johnson, J.K.2    Sholl, D.S.3
  • 20
    • 2342456342 scopus 로고    scopus 로고
    • First-Principles Calculations for Defects and Impurities: Applications to III-Nitrides
    • Van de Walle, C. G.; Neugebauer, J. First-Principles Calculations for Defects and Impurities: Applications to III-Nitrides J. Appl. Phys. 2004, 95, 3851-3879
    • (2004) J. Appl. Phys. , vol.95 , pp. 3851-3879
    • Van De Walle, C.G.1    Neugebauer, J.2
  • 24
    • 76849096837 scopus 로고    scopus 로고
    • Comparison of First Principles Calculations and Experiments for Hydrogen Permeation through Amorphous ZrNi and ZrNiNb Films
    • Hao, S. Q.; Sholl, D. S. Comparison of First Principles Calculations and Experiments for Hydrogen Permeation through Amorphous ZrNi and ZrNiNb Films J. Membr. Sci. 2010, 350, 402-409
    • (2010) J. Membr. Sci. , vol.350 , pp. 402-409
    • Hao, S.Q.1    Sholl, D.S.2
  • 28
    • 0018918632 scopus 로고
    • A Theoretical Study of Alkaline-Earth Cations in Crystalline Sodium Chloride, Potassium Chloride and Potassium Bromide
    • Catlow, C. R. A.; Corish, J.; Quigley, J. M.; Jacobs, P. W. M. A Theoretical Study of Alkaline-Earth Cations in Crystalline Sodium Chloride, Potassium Chloride and Potassium Bromide J. Phys. Chem. Solids 1980, 41, 231-240
    • (1980) J. Phys. Chem. Solids , vol.41 , pp. 231-240
    • Catlow, C.R.A.1    Corish, J.2    Quigley, J.M.3    Jacobs, P.W.M.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.