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First principle calculations predicted that Li atoms can be uniformly adsorbed on both sides of BC3 sheet without clustering. After the coverage of adsorbed Li atoms approaches 33.3%, Li+BC3 complex attains a largest hydrogen storage ability of 12.57 wt.%. Thermodynamic analysis confirms that at room temperature (300 K) and pressure in the range of 115–250 atm, Li+BC3 complex can have the hydrogen storage capacity mentioned above. These values satisfy not only the DOE (U.S.) requirement but also the security needs in application.
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Keywords:
- first principle /
- hydrogen storage /
- 2D Li+BC3 complex
[1] Zheng H, Wang S Q, Cheng H M 2005 Acta Phys. Sin. 54 4852 (in chinese) [郑宏, 王绍青, 成会明 2005 54 4852]
[2] Zhang H Y, Peng J S, Wang Y H 2006 Acta Phys. Sin. 55 2644 (in chinese) [张海燕, 庞晋山, 王银海 2006 55 2644]
[3] Tang Y H, Lin L W, Guo C 2006 Acta Phys. Sin. 55 4197 (in chinese) [唐元洪, 林良武, 郭池 2006 55 4197]
[4] Schlapbach L, Zuttel A 2001 Nature (London) 414 353
[5] Yoon M, Yang S, Hicke C 2008 Phys. Rev. Lett. 100 206806
[6] Ataca C, Aktrk E, Ciraci S 2009 Phys. Rev. B 79 041406(R)
[7] Liu W, Zhao Y H, Li Y 2009 J. Phys. Chem. C 113 2028
[8] Klontzas E, Mavrandonakis A, Tylianakis E 2008 Nano Lett. 8 1572
[9] Deng W Q, Xu X, Goddard W A 2004 Phys. Rev. Lett. 92 166103
[10] Sun Q, Jena P, Wang Q, Marquez M 2006 J. Am. Chem. Soc. 128 9741
[11] Durgun E, Ciraci S, Zhou W 2006 Phys. Rev. Lett. 97 226102
[12] Chen G, Gong X G, Chan C T 2005 Phys. Rev. B 72 045444
[13] Ao Z M, Peeters F M 2010 Appl. Phys. Lett. 96 253106
[14] Yoon M, Yang S, Wang E 2007 Nano. Lett. 7 2578
[15] Meng S, Kaxiras E, Zhang Z 2007 Nano. Lett. 7 663
[16] Lee H, Ihm J, Cohen M L 2009 Phys. Rev. B 80 115412
[17] Ao Z M, Peeters F M 2010 Phys. Rev. B 81 205406
[18] Yildirim T, Ciraci S 2005 Phys. Rev. Lett. 94 175501
[19] Lowther J E 2005 J. Phys-Condensed Matt. 17 3221
[20] Yang Z, Ni J 2012 Appl. Phys. Lett. 100 183109
[21] Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[22] Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[23] Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[24] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[25] Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[26] Ataca C, Akturk E, Ciraci S, Ustunel H 2008 Appl. Phys. Lett. 93 043123
[27] Okamoto Y, Miyamoto Y 2001 J. Phys. Chem. B 105 3470
[28] Ao Z M, Jiang Q, Zhang R Q 2009 J. Appl. Phys. 105 074307
[29] Cabria I, Lopez M J, Alonso J A 2005 J. Chem. Phys. 123 204721
[30] Kittel C 2005 Introduction to Solid State Physics 8th ed. (Wiley, New York)
[31] Averill F W 1972 Phys. Rev. B 6 3637
[32] Brooks H 1953 Phys. Rev. 91 1027
[33] Henkelman G, Arnaldsson A, Jonsson H 2006 Comput. Mater. Sci. 36 354
[34] Chase M W, Davies C A, Downey J R, Frurip D J, McDonald R A, Syverud A N 1985 J. Phys. Chem. Ref. Data 14 (Suppl. 1) 1260
-
[1] Zheng H, Wang S Q, Cheng H M 2005 Acta Phys. Sin. 54 4852 (in chinese) [郑宏, 王绍青, 成会明 2005 54 4852]
[2] Zhang H Y, Peng J S, Wang Y H 2006 Acta Phys. Sin. 55 2644 (in chinese) [张海燕, 庞晋山, 王银海 2006 55 2644]
[3] Tang Y H, Lin L W, Guo C 2006 Acta Phys. Sin. 55 4197 (in chinese) [唐元洪, 林良武, 郭池 2006 55 4197]
[4] Schlapbach L, Zuttel A 2001 Nature (London) 414 353
[5] Yoon M, Yang S, Hicke C 2008 Phys. Rev. Lett. 100 206806
[6] Ataca C, Aktrk E, Ciraci S 2009 Phys. Rev. B 79 041406(R)
[7] Liu W, Zhao Y H, Li Y 2009 J. Phys. Chem. C 113 2028
[8] Klontzas E, Mavrandonakis A, Tylianakis E 2008 Nano Lett. 8 1572
[9] Deng W Q, Xu X, Goddard W A 2004 Phys. Rev. Lett. 92 166103
[10] Sun Q, Jena P, Wang Q, Marquez M 2006 J. Am. Chem. Soc. 128 9741
[11] Durgun E, Ciraci S, Zhou W 2006 Phys. Rev. Lett. 97 226102
[12] Chen G, Gong X G, Chan C T 2005 Phys. Rev. B 72 045444
[13] Ao Z M, Peeters F M 2010 Appl. Phys. Lett. 96 253106
[14] Yoon M, Yang S, Wang E 2007 Nano. Lett. 7 2578
[15] Meng S, Kaxiras E, Zhang Z 2007 Nano. Lett. 7 663
[16] Lee H, Ihm J, Cohen M L 2009 Phys. Rev. B 80 115412
[17] Ao Z M, Peeters F M 2010 Phys. Rev. B 81 205406
[18] Yildirim T, Ciraci S 2005 Phys. Rev. Lett. 94 175501
[19] Lowther J E 2005 J. Phys-Condensed Matt. 17 3221
[20] Yang Z, Ni J 2012 Appl. Phys. Lett. 100 183109
[21] Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[22] Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[23] Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[24] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[25] Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[26] Ataca C, Akturk E, Ciraci S, Ustunel H 2008 Appl. Phys. Lett. 93 043123
[27] Okamoto Y, Miyamoto Y 2001 J. Phys. Chem. B 105 3470
[28] Ao Z M, Jiang Q, Zhang R Q 2009 J. Appl. Phys. 105 074307
[29] Cabria I, Lopez M J, Alonso J A 2005 J. Chem. Phys. 123 204721
[30] Kittel C 2005 Introduction to Solid State Physics 8th ed. (Wiley, New York)
[31] Averill F W 1972 Phys. Rev. B 6 3637
[32] Brooks H 1953 Phys. Rev. 91 1027
[33] Henkelman G, Arnaldsson A, Jonsson H 2006 Comput. Mater. Sci. 36 354
[34] Chase M W, Davies C A, Downey J R, Frurip D J, McDonald R A, Syverud A N 1985 J. Phys. Chem. Ref. Data 14 (Suppl. 1) 1260
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