第一性原理计算Mg2Ni氢化物的电子结构及其稳定性分析

刘春华; 欧阳楚英; 嵇英华

doi:10.7498/aps.60.077103

摘要

对Mg2Ni及其氢化物的能量和电子结构进行了第一性原理计算,并对Mg2Ni低温氢化物和高温氢化物的稳定性进行了分析.结果发现:在Mg2Ni中,Mg与Ni存在较强的相互作用.H原子的加入使得Mg的价电子向Ni的3d轨道转移,并在Ni-3d轨道和Ni-4p轨道间形成了带隙.Ni-4s和H-1s电子之间的成键作用,使得Mg和Ni间相互作用减弱了;从LT-Mg2NiH4中去掉一个H原子比HT-Mg

关键词:

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:

作者及机构信息

1.
江西师范大学物理系,江西省光电子重点实验室,南昌 330022

基金项目: 国家自然科学基金(批准号:11064004和10864002)和江西省自然科学基金(批准号:2010GZW0028)资助的课题.

Authors and contacts

1.
Department of Physics of Jiangxi Normal University, Key Laboratory of Photo Electronic & Telecommunicationof Jiangxi Province, Nanchang 330022, China

参考文献

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[7]	Zeng K J, Klassen T, Oelerich W, Bormann R 1999 J. Alloys Compound. 28 3151
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[9]	Blomqvist H, Rnnebro E, Noréus D, Kuji T 2002 Alloys Compound. 268 330
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[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
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[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

施引文献

[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, Rnnebro 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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