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应用基于密度泛函理论的赝势平面波第一性原理方法研究了金属元素替代对Li4BN3H10 释氢的影响机理.计算给出了结合能、电子态密度、密集数, 分析了结构的稳定性和原子间的成键情况.结果表明: 晶体的结合能与(LiM)4BN3H10(M=Ni,Ti,Al,Mg)释氢性能没有直接的关联.带隙的宽窄和带隙中是否存在杂质能级是决定(LiM)<
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关键词:
- LiBNH系储氢材料 /
- 第一性原理 /
- 元素替代 /
- 释氢机理
[1] Lei Y Q, Wang Q, Shi Y K 2000 New Energy Materials(Tianjin:Tianjin University Press) (in Chinese)[雷永泉、万 群、石永康 2000 新能源材料(天津:天津大学出版社)]
[2] Hu Z L 2002 Hydrogen Storage Materials (Beijing:Chemical Industry Press) (in Chinese)[胡子龙 2002 储氢材料(北京:化学工业出版社)]
[3] Fang S S, Dong Y D 2001 Natwre 23 259(in Chinese)[方守狮、董远达 2001 自然杂志 23 259]
[4] Pinkerton F E, Meisner G P, Meyer M S, Balogh M P, Kundrat M D 2005 Journal of Physical Chemistry B 109 6
[5] Noritake T, Aoki M, Towata S, Ninomiya A, Nakamori Y, Orimo S 2005 Appl. Phys. A 80 1409
[6] Siegel D J, Wolverton C 2007 Phys. Rev. B 75 014101
[7] Noritake T, Aoki M, Towata S, Ninomiya A, Nakamori Y, Orimo S 2006 Appl. Phys. A 83 277
[8] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, PayneA M C 2002 J. Phys. Condens Matter 14 2717
[9] Vanderbilt D 1990 Phys. Rev. B 41 7892
[10] Hammer B, Hansen L B, Norkov J K 1999 Phys. Rev. B 59 7413
[11] Zhang H, Qi K Z, Zhang G Y, Zhu S L 2009 Acta Phys. Sin. 58 8077[张 辉、戚克振、张国英、吴 迪、朱圣龙 2009 物理学报 58 8077]
[12] Zhang H, Liu G L, Qi K Z, Zhang G Y, Xiao M Z, Zhu S L 2009 Chin. Phys. B 18 048601
[13] Van de Wall C G, Hoang K 2009 Phys. Rev. B 80 214109
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[1] Lei Y Q, Wang Q, Shi Y K 2000 New Energy Materials(Tianjin:Tianjin University Press) (in Chinese)[雷永泉、万 群、石永康 2000 新能源材料(天津:天津大学出版社)]
[2] Hu Z L 2002 Hydrogen Storage Materials (Beijing:Chemical Industry Press) (in Chinese)[胡子龙 2002 储氢材料(北京:化学工业出版社)]
[3] Fang S S, Dong Y D 2001 Natwre 23 259(in Chinese)[方守狮、董远达 2001 自然杂志 23 259]
[4] Pinkerton F E, Meisner G P, Meyer M S, Balogh M P, Kundrat M D 2005 Journal of Physical Chemistry B 109 6
[5] Noritake T, Aoki M, Towata S, Ninomiya A, Nakamori Y, Orimo S 2005 Appl. Phys. A 80 1409
[6] Siegel D J, Wolverton C 2007 Phys. Rev. B 75 014101
[7] Noritake T, Aoki M, Towata S, Ninomiya A, Nakamori Y, Orimo S 2006 Appl. Phys. A 83 277
[8] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, PayneA M C 2002 J. Phys. Condens Matter 14 2717
[9] Vanderbilt D 1990 Phys. Rev. B 41 7892
[10] Hammer B, Hansen L B, Norkov J K 1999 Phys. Rev. B 59 7413
[11] Zhang H, Qi K Z, Zhang G Y, Zhu S L 2009 Acta Phys. Sin. 58 8077[张 辉、戚克振、张国英、吴 迪、朱圣龙 2009 物理学报 58 8077]
[12] Zhang H, Liu G L, Qi K Z, Zhang G Y, Xiao M Z, Zhu S L 2009 Chin. Phys. B 18 048601
[13] Van de Wall C G, Hoang K 2009 Phys. Rev. B 80 214109
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