Citation: LAN Zhi-Qiang, XIAO Xiao, SU Xin, CHEN Jie-Shi, GUO Jin. Effect of Doping with Aluminium on the Electronic Structure and Hydrogen Storage Properties of Mg₂Ni Alloy[J]. Acta Physico-Chimica Sinica, ;2012, 28(08): 1877-1884. doi: 10.3866/PKU.WHXB201205281 shu

Effect of Doping with Aluminium on the Electronic Structure and Hydrogen Storage Properties of Mg₂Ni Alloy

1.
Key Laboratory of New Processing Technology for Nonferrous Metals and Materials, Ministry of Education, College of Physical Science and Technology, Guangxi University, Nanning 530004, P. R. China

Received Date: 28 January 2012
Available Online: 28 May 2012
Fund Project: 国家自然科学基金(51071054, 50861003) (51071054, 50861003) 广西科学基金重点项目(2010GXNSFD013004) (2010GXNSFD013004)

Using plane wave pseudopotential methods based on density functional theory, the unit cell volumes, the electronic densities of states, the bond orders, the charge populations, and the formation enthalpies of Mg_2-xAl_xNiH₄ (x=0, 0.125, 0.25) alloys were calculated. By analyzing atom bonding and structural stability, the effects of partially substituting Al for Mg on the structure and hydrogen storage property of the alloys and their hydrides were investigated. It was shown that the unit cell volume of the Mg₂Ni alloy decreases with the increase of Al content; the decreased unit cell volume hinders the incorporation of hydrogen atoms, thus reducing the hydrogen storage capacity. For Mg_2-xAl_xNiH₄ (x=0, 0.125, 0.25) hydrides, the Mg-H and Al-H interactions are much weaker than the Ni-H interaction. However, the Ni-H interaction is weakened and the hydride enthalpy of formation decreases with increased Al content. Although the stability of the hydride structure is weakened, hydrogen desorption kinetics for the Mg₂Ni hydride can be improved with the partial substitution of Al for Mg.
- First-principles,
- Mg₂Ni Alloy,
- Hydrogen-storage property,
- Electronic structure,
- Density of states
1. [1]
  
  (1) Grochala,W.; Edwards, P. P. Chem. Rev. 2004, 104 (3), 1283.doi: 10.1021/cr030691s
2. [2]
  (2) Schlapbach, L.; Züttel, A. Nature 2001, 414, 353. doi: 10.1038/35104634
3. [3]
  (3) Reilly, J. J.;Wiswall, R. H. Inorg. Chem. 1968, 7, 22544.
4. [4]
  (4) Yang, H. B.; Yuan, H. T.; Ji, J. T.; Sun, H.; Zhou, Z. X.; Zhang,Y. S. J. Alloy. Compd. 2002, 330, 640. doi: 10.1016/S0925-8388(01)01535-3
5. [5]
  (5) Li, Q.; Jiang, L. J.; Lin, Q.; Zhou, G. Z.; Zhan, F.; Zheng, Q.;Wei, X. Y. The Chinese Journal of Nonferrous Metals 2003, 13 (4), 864. [李谦, 蒋利军, 林勤, 周国治, 詹锋, 郑强,尉秀英. 中国有色金属学报, 2003, 13 (4), 864.]
6. [6]
  (6) Lu, G. L.; Chen, L. S.; Hu, X. R.;Wang, L. B.; Yuan, H. T. Acta Metall. Sin. 2001, 37 (5), 459. [吕光烈, 陈林深, 胡秀荣, 王连邦, 袁华堂. 金属学报, 2001, 37 (5), 459.]
7. [7]
  (7) Kalisvaart,W. P.; Harrower, C. T.; Haagsma, J.; Zahiri, B.;Luber, E. J.; Ophus, C.; Poirier, E.; Fritzsche, H.; Mitlin, D. Int. J. Hydrog. Energy 2010, 35, 2091. doi: 10.1016/j.ijhydene.2009.12.013
8. [8]
  (8) Fan, C.; Ju, X.;Wan, C. Int. J. Hydrog. Energy 2010, 35, 8044.doi: 10.1016/j.ijhydene.2010.02.117
9. [9]
  (9) Garcia, G. N.; Abriata, J. P.; Sofo, J. O. Phys. Rev. B 2002, 65,064306. doi: 10.1103/PhysRevB.65.064306
10. [10]
  (10) Michiel, J. V. S.; Gilles, A. D.W.; Geert, B. Phys. Rev. B 2007,76, 75125. doi: 10.1103/PhysRevB.76.075125
11. [11]
  (11) Jasen, P. V.; nzalez, E. A.; Brizuela, G.; Nagel, O. A.; nzález, G. A.; Juan, A. Int. J. Hydrog. Energy 2007, 32,4943. doi: 10.1016/j.ijhydene.2007.08.011
12. [12]
  (12) Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.;Hasnip, P. J.; Clark, S. J.; Payne, M. C. J. Phys: Condes. Matter2002, 14, 2717. doi: 10.1088/0953-8984/14/11/301
13. [13]
  (13) Marlo, M.; Milman, V. Phys. Rev. B 2000, 62, 2899. doi: 10.1103/PhysRevB.62.2899
14. [14]
  (14) Vanderbilt, D. Phys. Rev. B 1990, 41, 7892. doi: 10.1103/PhysRevB.41.7892
15. [15]
  (15) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188. doi: 10.1103/PhysRevB.13.5188
16. [16]
  (16) Darriet, B.; Soubeyroux, J. L.; Pezat, M.; Fruchart, D. J. Less. Common Met. 1984, 103 (1), 153. doi: 10.1016/0022-5088(84)90374-6
17. [17]
  (17) Hsu, F. K.; Hsu, C.W.; Chang, J. K.; Lin, C. K.; Lee, S. L.;Jiang. C. E. Int. J. Hydrog. Energy 2010, 35, 13247. doi: 10.1016/j.ijhydene.2010.09.034
18. [18]
  (18) Zhang, Y. H.; Ren, H. P.; Li, B.W.; Guo, S. H.; Pang, Z. G.;Wang, X. L. Int. J. Hydrog. Energy 2009, 34, 8144. doi: 10.1016/j.ijhydene.2009.07.097
19. [19]
  (19) Gasiorowski, A.; Iwasieczko,W.; Skoryna, D.; Drulis, H.;Jurczyk, M. J. Alloy. Compd. 2004, 364, 283. doi: 10.1016/S0925-8388(03)00544-9
20. [20]
  (20) Zhou, G. D.; Duan, L. Y. Fundamentals of Structural Chemistry,4th ed.; Peking University Press: Beijing, 2007; p 51. [周公度, 段连运. 结构化学基础(第四版). 北京: 北京大学出版社,2007: 51.]
21. [21]
  (21) Janot, R.; Aymard, L.; Rougier, A.; Nazri, G. A.; Tarascon, J. M.J. Phys. Chem. Solids 2004, 65, 529. doi: 10.1016/j.jpcs.2003.08.038
22. [22]
  (22) Zhang, R. J.;Wang, Y. M.; Chen, D. M.; Yang, R.; Yang, K. Acta Mater. 2006, 54, 465. doi: 10.1016/j.actamat.2005.09.027
23. [23]
  (23) Zolliker, P.; Yvon, K.; Jorgensen, J. D.; Rotella, F. J. Inorg. Chem. 1986, 25, 3590. doi: 10.1021/ic00240a012
24. [24]
  (24) Li, S. L.;Wang, P.; Chen,W.; Luo, G.; Chen, D. M.; Yang, K.J. Alloy. Compd. 2009, 485, 867. doi: 10.1016/j.jallcom.2009.06.111
25. [25]
  (25) Broedersz, C. P.; Gremaud, R. D. B.; Griessen, R. L.; Løvvik, O.M. Phys. Rev. B 2008, 77, 24204. doi: 10.1103/PhysRevB.77.024204
1. [1]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
2. [2]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
3. [3]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
4. [4]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
5. [5]
  Haiping Wang . A Streamlined Method for Drawing Lewis Structures Using the Valence State of Outer Atoms. University Chemistry, 2024, 39(8): 383-388. doi: 10.12461/PKU.DXHX202401073
6. [6]
  Qin Hu , Liuyun Chen , Xinling Xie , Zuzeng Qin , Hongbing Ji , Tongming Su . Ni掺杂构建电子桥及激活MoS₂惰性基面增强光催化分解水产氢. Acta Physico-Chimica Sinica, 2024, 40(11): 2406024-. doi: 10.3866/PKU.WHXB202406024
7. [7]
  Yonghui ZHOU , Rujun HUANG , Dongchao YAO , Aiwei ZHANG , Yuhang SUN , Zhujun CHEN , Baisong ZHU , Youxuan ZHENG . Synthesis and photoelectric properties of fluorescence materials with electron donor-acceptor structures based on quinoxaline and pyridinopyrazine, carbazole, and diphenylamine derivatives. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 701-712. doi: 10.11862/CJIC.20230373
8. [8]
  Yan Li , Xinze Wang , Xue Yao , Shouyun Yu . Kinetic Resolution Enabled by Photoexcited Chiral Copper Complex-Mediated Alkene E→Z Isomerization: A Comprehensive Chemistry Experiment for Undergraduate Students. University Chemistry, 2024, 39(5): 1-10. doi: 10.3866/PKU.DXHX202309053
9. [9]
  Xinyu Yin , Haiyang Shi , Yu Wang , Xuefei Wang , Ping Wang , Huogen Yu . Spontaneously Improved Adsorption of H₂O and Its Intermediates on Electron-Deficient Mn^(3+δ)+ for Efficient Photocatalytic H₂O₂ Production. Acta Physico-Chimica Sinica, 2024, 40(10): 2312007-. doi: 10.3866/PKU.WHXB202312007
10. [10]
  Renxiao Liang , Zhe Zhong , Zhangling Jin , Lijuan Shi , Yixia Jia . A Palladium/Chiral Phosphoric Acid Relay Catalysis for the One-Pot Three-Step Synthesis of Chiral Tetrahydroquinoline. University Chemistry, 2024, 39(5): 209-217. doi: 10.3866/PKU.DXHX202311024
11. [11]
  Jinfu Ma , Hui Lu , Jiandong Wu , Zhongli Zou . Teaching Design of Electrochemical Principles Course Based on “Cognitive Laws”: Kinetics of Electron Transfer Steps. University Chemistry, 2024, 39(3): 174-177. doi: 10.3866/PKU.DXHX202309052
12. [12]
  Yingchun ZHANG , Yiwei SHI , Ruijie YANG , Xin WANG , Zhiguo SONG , Min WANG . Dual ligands manganese complexes based on benzene sulfonic acid and 2, 2′-bipyridine: Structure and catalytic properties and mechanism in Mannich reaction. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1501-1510. doi: 10.11862/CJIC.20240078
13. [13]
  Wenxiu Yang , Jinfeng Zhang , Quanlong Xu , Yun Yang , Lijie Zhang . Bimetallic AuCu Alloy Decorated Covalent Organic Frameworks for Efficient Photocatalytic Hydrogen Production. Acta Physico-Chimica Sinica, 2024, 40(10): 2312014-. doi: 10.3866/PKU.WHXB202312014
14. [14]
  Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb₂ complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357
15. [15]
  Asif Hassan Raza , Shumail Farhan , Zhixian Yu , Yan Wu . 用于高效制氢的双S型ZnS/ZnO/CdS异质结构光催化剂. Acta Physico-Chimica Sinica, 2024, 40(11): 2406020-. doi: 10.3866/PKU.WHXB202406020
16. [16]
  Xinpeng LIU , Liuyang ZHAO , Hongyi LI , Yatu CHEN , Aimin WU , Aikui LI , Hao HUANG . Ga₂O₃ coated modification and electrochemical performance of Li_1.2Mn_0.54Ni_0.13Co_0.13O₂ cathode material. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1105-1113. doi: 10.11862/CJIC.20230488
17. [17]
  Qi Li , Pingan Li , Zetong Liu , Jiahui Zhang , Hao Zhang , Weilai Yu , Xianluo Hu . Fabricating Micro/Nanostructured Separators and Electrode Materials by Coaxial Electrospinning for Lithium-Ion Batteries: From Fundamentals to Applications. Acta Physico-Chimica Sinica, 2024, 40(10): 2311030-. doi: 10.3866/PKU.WHXB202311030
18. [18]
  Kai CHEN , Fengshun WU , Shun XIAO , Jinbao ZHANG , Lihua ZHU . PtRu/nitrogen-doped carbon for electrocatalytic methanol oxidation and hydrogen evolution by water electrolysis. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1357-1367. doi: 10.11862/CJIC.20230350
19. [19]
  Meng Lin , Hanrui Chen , Congcong Xu . Preparation and Study of Photo-Enhanced Electrocatalytic Oxygen Evolution Performance of ZIF-67/Copper(I) Oxide Composite: A Recommended Comprehensive Physical Chemistry Experiment. University Chemistry, 2024, 39(4): 163-168. doi: 10.3866/PKU.DXHX202308117
20. [20]
  Kun WANG , Wenrui LIU , Peng JIANG , Yuhang SONG , Lihua CHEN , Zhao DENG . Hierarchical hollow structured BiOBr-Pt catalysts for photocatalytic CO₂ reduction. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1270-1278. doi: 10.11862/CJIC.20240037

Get Citation

PDF

XML

Metrics

PDF Downloads(640)
Abstract views(2211)
HTML views(46)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Effect of Doping with Aluminium on the Electronic Structure and Hydrogen Storage Properties of Mg2Ni Alloy

Metrics

通讯作者: 陈斌, bchen63@163.com

Effect of Doping with Aluminium on the Electronic Structure and Hydrogen Storage Properties of Mg₂Ni Alloy