Citation: DU Xiao-Ming, LI Wu-Hui, HUANG Yong, WU Er-Dong. First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System[J]. Acta Physico-Chimica Sinica, ;2011, 27(12): 2793-2798. doi: 10.3866/PKU.WHXB20112793 shu

First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System

1.
1. School of Material Science and Engineering, Shenyang Li ng University, Shenyang 110159, P. R. China;
2. Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, P. R. China

Received Date: 20 May 2011
Available Online: 21 September 2011
Fund Project: 辽宁省博士启动基金(20091066)资助项目 (20091066)

First-principles calculations were performed to determine the equilibrium crystal structures, energetic properties, and stability of Mg_xTi_(1-x)H₂ (x=0.25, 0.5, 0.75, 0.875) systems containing different amounts of titanium using the pseudopotential plane-wave method based on density functional theory. The calculation results show that the hydrogen atoms in the Mg_xTi_(1-x)H₂ hydrides roughly occupy the tetrahedral interstitial sites. The calculated H―Ti distances are less than the H―Mg distances. This indicates that Ti has a more notable affinity for hydrogen than Mg. The bonding strength of H―Mg is weaker when the Ti atom attracts surrounding hydrogen atoms. The stabilization and dehydrogenation temperatures of the hydrides Mg_xTi_(1-x)H₂ are lower than those of MgH₂ with an increasing Ti content. This indicates that titanium can reduce the decomposition temperature of the Mg_xTi_(1-x)H₂ hydrides and play a significant catalytic role in improving the dehydrogenation dynamic properties of the Mg_xTi_(1-x)H₂ hydrides.
- Mg_xTi_(1-x)H₂,
- Crystal structure,
- Pseudopotential plane-wave,
- Stabilization
1. [1]
  (1) Schlapbach, L.; Zuttel, A. Nature 2001, 414, 23.
2. [2]
  (2) Pelletier, J. F.; Huot, J.; Sutton, M.; Schulz, R.; Sandy, A. R.; Lurio, L. B.; Mochrie, S. G. J . Phys . Rev . B 2001, 63, 052103.
3. [3]
  (3) Zeppelin, F. von; Reule, H.; Hirscher, M. J . Alloy. Compd. 2002, 330 -332, 723.
4. [4]
  (4) Yao, X.;Wu, C.; Du, A.; Lu, G. Q.; Cheng, H.; Smith, S. C.; Zou, J.; He, Y. J . Phys . Chem . B 2006, 110, 11697.
5. [5]
  (5) Choi, Y. J.; Lu, J.; Sohn, H. Y.; Fang, Z. Z. J . Power Sources 2008, 180, 491.
6. [6]
  (6) Vermeulen, P.; Niessen, R. A. H.; Notten, P. H. L. Electrochem . Commun. 2006, 8, 27.
7. [7]
  (7) Song, Y.; Guo, Z. X.; Yang, R. Mater . Sci . Eng. 2004, A365, 73.
8. [8]
  (8) Xiao, X. B.; Zhang,W. B.; Yu,W. Y.;Wang, N.; Tang, B.Y. Physica B 2009, 404, 2234.
9. [9]
  (9) Zhang, J.; Huang, Y. N.; Mao, C.; Hong, C. G.; Shao, Y. M.; Fu, J. Q.; Peng P. Acta Chim . Sin. 2010, 68, 2077. [张健, 黄雅妮, 毛聪, 龙春光, 邵毅敏, 付俊庆, 彭平. 化学学报, 2010, 20, 2077.]
10. [10]
  (10) Giannozzi, P.; Baroni, S.; Bonini, N. et al . Quantum- ESPRESSO, Revision V. 4.1.2; Free Software Foundation, Inc.: Cambridge, MA, 2010.
11. [11]
  (11) Payne, M.C.; Teter, M. P.; Allan, D. C. Rev . Mod . Phys. 1992, 64, 1045.
12. [12]
  (12) Vanderbih, D. Phys . Rev . B 1990, 41, 7892.
13. [13]
  (13) Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Shingh, D. J.; Fiolhais, C. Phys . Rev . B 1992, 46, 6671.
14. [14]
  (14) Bortz, M; Bertheville, B; Bottger, G; Yvon, K. J . Alloy. Compd. 1999, 287, L4.
15. [15]
  (15) Smithson, H.; Marianetti, C. A.; Morgan, D.; de Ven, A. V.; Predith, A.; Ceder, G. Phys . Rev . B 2002, 66, 144107.
16. [16]
  (16) Ronnebro, E.; Kyoi, D.; Kitano, A.; Kitano, Y.; Sakai, T. J . Alloy. Compd. 2005, 404, 68.
17. [17]
  (17) Walker, C. B.; Marezio, M. Acta Met. 1959, 7, 769.
18. [18]
  (18) Pawar, R. R.; Deshpande, V. T. Acta Crystallogr. 1968, 24A, 316.
19. [19]
  (19) Hou, Z. F. J . Power Sources 2006, 159, 111.
20. [20]
  (20) Miwa, K.; Ohba, N.; Towata, S.; Nakamori, Y.; Orimo, S. Phys . Rev . B 2004, 69, 245120.
21. [21]
  (21) Rousselot, S.; Bichat, M. P.; Guay, D.; Roue, L. J . Power Sources 2008, 175, 621.
22. [22]
  (22) Pauw, B. R.; Kalisvaart,W. P.; Tao, S. X.; Koper, M. T. M.; Jansen, A. P. J.; Notten, P. H. L. Acta Mater. 2008, 56, 2948.
23. [23]
  (23) Liang, G.; Schulz, R. J . Mat . Sci. 2003, 38, 1179.
24. [24]
  (24) Mitchell, T.; Diplas, H.; Thakiropoulos, P.;Watts, J. F.; Matthew, J. A. D. Philos . Mag . A 2002, 82, 841.
25. [25]
  (25) Kyoi, D.; Sato, T.; Rönnebro, E.; Kitamura, N.; Ueda, A.; Mikio, I.; Katsuyama, S.; Hara, S.; Noréus, D.; Sakai, T. J . Alloy. Compd. 2004, 372, 213.
26. [26]
  (26) Kohta, A.; Etsuo, A. J . Alloy. Compd. 2009, 481, L8.
27. [27]
  (27) Nakamura, H.; Manh, D. N.; Pettifor, D. G. J . Alloy. Compd. 1998, 281, 81.
28. [28]
  (28) Bogdanovic, B.; Bohmhammel, K.; Christ, B.; Reiser, A.; Schlichte, K.; Vehlen, R.;Wolf, U. J . Alloy. Compd. 1999, 282, 84.
29. [29]
  (29) Yamaguchi, M.; Akiba, E. Ternary Hydrides. In Materials Science and Technology; Cahn, R.W.; Hassen, P.; Kramer, E. J. Eds.;Wiley-VCH: New York, 1994, pp 333-345.
30. [30]
  (30) Süleyman, Er.; van Michiel, J. S.; de Gilles, A.W.; Geert, B. Phys .-Condens . Matter 2010, 22, 074208.
31. [31]
  (31) Zhou, D.W.; Peng, P.; Liu, J. S. Chinese Journal of Nonferrous Metals 2005, 15, 1403. [周惦武, 彭平, 刘金水. 中国有色金属学报, 2005, 15, 1403.]
32. [32]
  (32) Zeng, Q.; Su, K.; Zhang, L.; Xu, Y.; Cheng, L.; Yan, X. J . Phys . Chem . Ref . Data 2006, 35, 1385.
33. [33]
  (33) Alapati, S. V.; Johnson, J. K.; Sholl, D. S. J . Phys . Chem . B 2006, 110, 8769.
1. [1]
  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
2. [2]
  Xiaoling LUO , Pintian ZOU , Xiaoyan WANG , Zheng LIU , Xiangfei KONG , Qun TANG , Sheng WANG . Synthesis, crystal structures, and properties of lanthanide metal-organic frameworks based on 2, 5-dibromoterephthalic acid ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1143-1150. doi: 10.11862/CJIC.20230271
3. [3]
  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
4. [4]
  Yan Liu , Yuexiang Zhu , Luhua Lai . Introduction to Blended and Small-Class Teaching in Structural Chemistry: Exploring the Structure and Properties of Crystals. University Chemistry, 2024, 39(3): 1-4. doi: 10.3866/PKU.DXHX202306084
5. [5]
  Haitang WANG , Yanni LING , Xiaqing MA , Yuxin CHEN , Rui ZHANG , Keyi WANG , Ying ZHANG , Wenmin WANG . Construction, crystal structures, and biological activities of two Ln^Ⅲ₃ complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1474-1482. doi: 10.11862/CJIC.20240188
6. [6]
  Weina Wang , Fengyi Liu , Wenliang Wang . “Extracting Commonality, Delving into Typicals, Deriving Individuality”: Constructing a Knowledge Graph of Crystal Structures. University Chemistry, 2024, 39(3): 36-42. doi: 10.3866/PKU.DXHX202308029
7. [7]
  Junqiao Zhuo , Xinchen Huang , Qi Wang . Symbol Representation of the Packing-Filling Model of the Crystal Structure and Its Application. University Chemistry, 2024, 39(3): 70-77. doi: 10.3866/PKU.DXHX202311100
8. [8]
  Changqing MIAO , Fengjiao CHEN , Wenyu LI , Shujie WEI , Yuqing YAO , Keyi WANG , Ni WANG , Xiaoyan XIN , Ming FANG . Crystal structures, DNA action, and antibacterial activities of three tetranuclear lanthanide-based complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2455-2465. doi: 10.11862/CJIC.20240192
9. [9]
  Jing WU , Puzhen HUI , Huilin ZHENG , Pingchuan YUAN , Chunfei WANG , Hui WANG , Xiaoxia GU . Synthesis, crystal structures, and antitumor activities of transition metal complexes incorporating a naphthol-aldehyde Schiff base ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2422-2428. doi: 10.11862/CJIC.20240278
10. [10]
  Wenyan Dan , Weijie Li , Xiaogang Wang . The Technical Analysis of Visual Software ShelXle for Refinement of Small Molecular Crystal Structure. University Chemistry, 2024, 39(3): 63-69. doi: 10.3866/PKU.DXHX202302060
11. [11]
  Xinting XIONG , Zhiqiang XIONG , Panlei XIAO , Xuliang NIE , Xiuying SONG , Xiuguang YI . Synthesis, crystal structures, Hirshfeld surface analysis, and antifungal activity of two complexes Na(Ⅰ)/Cd(Ⅱ) assembled by 5-bromo-2-hydroxybenzoic acid ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1661-1670. doi: 10.11862/CJIC.20240145
12. [12]
  Shitao Fu , Jianming Zhang , Cancan Cao , Zhihui Wang , Chaoran Qin , Jian Zhang , Hui Xiong . Study on the Stability of Purple Cabbage Pigment. University Chemistry, 2024, 39(4): 367-372. doi: 10.3866/PKU.DXHX202401059
13. [13]
  Jiaxi Xu , Yuan Ma . Influence of Hyperconjugation on the Stability and Stable Conformation of Ethane, Hydrazine, and Hydrogen Peroxide. University Chemistry, 2024, 39(11): 374-377. doi: 10.3866/PKU.DXHX202402049
14. [14]
  Jingjing QING , Fan HE , Zhihui LIU , Shuaipeng HOU , Ya LIU , Yifan JIANG , Mengting TAN , Lifang HE , Fuxing ZHANG , Xiaoming ZHU . Synthesis, structure, and anticancer activity of two complexes of dimethylglyoxime organotin. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1301-1308. doi: 10.11862/CJIC.20240003
15. [15]
  Xiaowei TANG , Shiquan XIAO , Jingwen SUN , Yu ZHU , Xiaoting CHEN , Haiyan ZHANG . A zinc complex for the detection of anthrax biomarker. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1850-1860. doi: 10.11862/CJIC.20240173
16. [16]
  Xuyang Wang , Jiapei Zhang , Lirui Zhao , Xiaowen Xu , Guizheng Zou , Bin Zhang . Theoretical Study on the Structure and Stability of Copper-Ammonia Coordination Ions. University Chemistry, 2024, 39(3): 384-389. doi: 10.3866/PKU.DXHX202309065
17. [17]
  Jinfeng Chu , Lan Jin , Yu-Fei Song . Exploration and Practice of Flipped Classroom in Inorganic Chemistry Experiment: a Case Study on the Preparation of Inorganic Crystalline Compounds. University Chemistry, 2024, 39(2): 248-254. doi: 10.3866/PKU.DXHX202308016
18. [18]
  Yuyao Wang , Zhitao Cao , Zeyu Du , Xinxin Cao , Shuquan Liang . Research Progress of Iron-based Polyanionic Cathode Materials for Sodium-Ion Batteries. Acta Physico-Chimica Sinica, 2025, 41(4): 100035-. doi: 10.3866/PKU.WHXB202406014
19. [19]
  Linjie ZHU , Xufeng LIU . Electrocatalytic hydrogen evolution performance of tetra-iron complexes with bridging diphosphine ligands. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 321-328. doi: 10.11862/CJIC.20240207
20. [20]
  Yongzhi LI , Han ZHANG , Gangding WANG , Yanwei SUI , Lei HOU , Yaoyu WANG . A two-dimensional metal-organic framework for the determination of nitrofurantoin and nitrofurazone in aqueous solution. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 245-253. doi: 10.11862/CJIC.20240307

Get Citation

PDF

XML

Metrics

PDF Downloads(1548)
Abstract views(2824)
HTML views(60)

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