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First-principle calculations are carried out to investigate the energies and the electronic structures of Mg2Ni alloy and its high/low temperature hydrides. Results show that strong bonding interaction between Mg and Ni atoms exists in the Mg2Ni alloy. With H inserted, the charge transfer occurs from Mg to Ni-3d, which gives rise to a band gap between Ni-3d and Ni-4p orbitals. The interaction between Mg and Ni in LT/HT-Mg2NiH4 hydrides is weakened due to the covalent bonding between Ni-4s and H-1s. Therefore, it neads more energy to remove H atoms from LT-Mg2NiH4 than from HT-Mg2NiH4, indicating that HT-Mg2NiH4 is more suitable for de-hydrogenation reaction while the LT-Mg2NiH4 is suitable for hydrogenation reaction.
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Keywords:
- first-principles /
- Mg2Ni /
- Mg2NiH4 /
- stability of structures
[1] Schlapbach L, Zǜttel A 2001 Nature 414 353
[2] Reilly J J, Wiswall R H 1968 Inorg Chem. 7 2254
[3] Han X Q, Jiang L J, Liu Y F 2010 Acta Phys. Sin. 59 4542 (in Chinese) [韩晓琴、蒋利娟、刘玉芳 2010 物理学报 59 4542]
[4] García G N, Abriata J P 1999 Phys. Rev. B 59 11746
[5] Soubeyroux J L, Fruchart D, Mikou A, Pezat M, Dar-riet B 1984 Mater. Res. Bull 19 1119
[6] Zolliker P, Yvon K, Jorgensen J D, Rotella F J 1986 Inorg. Chem. 25 3590
[7] Zeng K J, Klassen T, Oelerich W, Bormann R 1999 J. Alloys Compound. 28 3151
[8] Myer W R, Wang L W, Richardson T J, Rubin M D 2002 Appl. Phys. 91 4879
[9] Blomqvist H, Rnnebro E, Noréus D, Kuji T 2002 Alloys Compound. 268 330
[10] Post M L, Murray J 1987 Less-Common Met. 134 15
[11] Liao M S, Zhang Q E 1997 Inorg. Chem. 36 396
[12] Myers W R, Wang L W, Richardson T J, Rubin M D 2002 Appl. Phys. 91 4879
[13] Richardson T J, Slack J L, Armitage R D, Kostecki R, Farangis B, Rubin M D 2001 Appl. Phys. 78 3047
[14] Ouyang C Y, Xiong Z H, Ouyang Q Z, Liu G D, Ye Z Q, Lei M S 2006 Chin. Phys. 15 1585
[15] Simi Acˇ i Dc＇ M V, Zduji Dc＇ M, Dimitrijevi Dc＇ R, Nikoli Dc＇ -Bujanpvi Dc＇ Lj, Popovi Dc＇ N H 2006 J. Power Sources 158 730
[16] Zolliker P, Yvon K, Jorgensen J D, Rotella F J 1986 Inorg. Chem. 25 3590
[17] Yvon K, Stucki J 1981 Inorg.Chem. 20 2776
[18] Noréus D, Olsson L G 1983 J. Chem. Phys. 78 2419
[19] García G N, Abriata J P, Sofo J O 1999 Phys. Rev. B 59 11746
[20] García G N, Abriata J P, Sofo J O 1999 Phys. Rev. B 59 11754
[21] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[22] Blochl P E 1994 Phys. Rev. B 50 17953
[23] Perdew J P, Chevary J A 1992 Phys. Rev. B 46 6671
[24] Zhong Z Y, Nie Z X, Du Y L, Ouyang C Y, Shi S Q, Lei M S 2009 Chin. Phys. 18 2492
[25] Perdew J P 1992 Phys. Rev. B 46 6671
[26] Takahashi Y, Yukawa H, Morinaga M 1996 J. Alloys Compound. 242 98
[1] Schlapbach L, Zǜttel A 2001 Nature 414 353
[2] Reilly J J, Wiswall R H 1968 Inorg Chem. 7 2254
[3] Han X Q, Jiang L J, Liu Y F 2010 Acta Phys. Sin. 59 4542 (in Chinese) [韩晓琴、蒋利娟、刘玉芳 2010 物理学报 59 4542]
[4] García G N, Abriata J P 1999 Phys. Rev. B 59 11746
[5] Soubeyroux J L, Fruchart D, Mikou A, Pezat M, Dar-riet B 1984 Mater. Res. Bull 19 1119
[6] Zolliker P, Yvon K, Jorgensen J D, Rotella F J 1986 Inorg. Chem. 25 3590
[7] Zeng K J, Klassen T, Oelerich W, Bormann R 1999 J. Alloys Compound. 28 3151
[8] Myer W R, Wang L W, Richardson T J, Rubin M D 2002 Appl. Phys. 91 4879
[9] Blomqvist H, Rnnebro E, Noréus D, Kuji T 2002 Alloys Compound. 268 330
[10] Post M L, Murray J 1987 Less-Common Met. 134 15
[11] Liao M S, Zhang Q E 1997 Inorg. Chem. 36 396
[12] Myers W R, Wang L W, Richardson T J, Rubin M D 2002 Appl. Phys. 91 4879
[13] Richardson T J, Slack J L, Armitage R D, Kostecki R, Farangis B, Rubin M D 2001 Appl. Phys. 78 3047
[14] Ouyang C Y, Xiong Z H, Ouyang Q Z, Liu G D, Ye Z Q, Lei M S 2006 Chin. Phys. 15 1585
[15] Simi Acˇ i Dc＇ M V, Zduji Dc＇ M, Dimitrijevi Dc＇ R, Nikoli Dc＇ -Bujanpvi Dc＇ Lj, Popovi Dc＇ N H 2006 J. Power Sources 158 730
[16] Zolliker P, Yvon K, Jorgensen J D, Rotella F J 1986 Inorg. Chem. 25 3590
[17] Yvon K, Stucki J 1981 Inorg.Chem. 20 2776
[18] Noréus D, Olsson L G 1983 J. Chem. Phys. 78 2419
[19] García G N, Abriata J P, Sofo J O 1999 Phys. Rev. B 59 11746
[20] García G N, Abriata J P, Sofo J O 1999 Phys. Rev. B 59 11754
[21] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[22] Blochl P E 1994 Phys. Rev. B 50 17953
[23] Perdew J P, Chevary J A 1992 Phys. Rev. B 46 6671
[24] Zhong Z Y, Nie Z X, Du Y L, Ouyang C Y, Shi S Q, Lei M S 2009 Chin. Phys. 18 2492
[25] Perdew J P 1992 Phys. Rev. B 46 6671
[26] Takahashi Y, Yukawa H, Morinaga M 1996 J. Alloys Compound. 242 98
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物理学报. 2011, 60(7): 077103.
doi: 10.7498/aps.60.077103.
第一性原理计算Mg2Ni氢化物的电子结构及其稳定性分析
- 收稿日期: 2010-07-08
- 修回日期: 2010-10-09
- 刊出日期: 2011-07-15
English Abstract
First principles investigation of electronic structuresand stabilities of Mg2Ni and its complex hydrides
- Received Date:
08 July 2010
- Accepted Date:
09 October 2010
- Published Online:
15 July 2011
Abstract: First-principle calculations are carried out to investigate the energies and the electronic structures of Mg2Ni alloy and its high/low temperature hydrides. Results show that strong bonding interaction between Mg and Ni atoms exists in the Mg2Ni alloy. With H inserted, the charge transfer occurs from Mg to Ni-3d, which gives rise to a band gap between Ni-3d and Ni-4p orbitals. The interaction between Mg and Ni in LT/HT-Mg2NiH4 hydrides is weakened due to the covalent bonding between Ni-4s and H-1s. Therefore, it neads more energy to remove H atoms from LT-Mg2NiH4 than from HT-Mg2NiH4, indicating that HT-Mg2NiH4 is more suitable for de-hydrogenation reaction while the LT-Mg2NiH4 is suitable for hydrogenation reaction.
-
Keywords:
- first-principles /
- Mg2Ni /
- Mg2NiH4 /
- stability of structures
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