Citation: MA Li-Juan, WANG Jian-Feng, JIA Jian-feng, WU Hai-Shun. Hydrogen Storage Properties of B₁₂Sc₄ and B₁₂Ti₄ Clusters[J]. Acta Physico-Chimica Sinica, ;2012, 28(08): 1854-1860. doi: 10.3866/PKU.WHXB201205151 shu

Hydrogen Storage Properties of B₁₂Sc₄ and B₁₂Ti₄ Clusters

1.
School of Chemistry and Materials Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China

Received Date: 15 January 2012
Available Online: 15 May 2012
Fund Project: 973计划前期研究专项课题(2010CB635110)与山西省自然科学基金(2010011012-2)资助项目 (2010CB635110)与山西省自然科学基金(2010011012-2)

The structures and hydrogen storage properties of two stable B₁₂Sc₄ and B₁₂Ti₄ clusters have been investigated using ab initio calculations. No metal atom clustering occurs in the clusters. The B₁₂Sc₄ hosts 12 H₂ to achieve 7.25% (mass fraction) hydrogen storage capacity with an average binding energy (ABE) of -10.4 kJ·mol^-1 per H₂, while the B₁₂Ti₄ can only host 8 H₂ (4.78%, mass fraction) with a higher ABE (-50.2 kJ·mol^-1 per H₂). High hydrogen pressure is needed for B₁₂Sc₄ to hold 12 H₂, even at 77 K. Electronic structure analysis indicates that the Kubas interaction in the B₁₂Ti₄-nH₂ complex is much stronger than that in the B₁₂Sc₄-nH₂ complex.
- Boron cluster,
- Metal doped,
- Hydrogen storage,
- Adsorption,
- Ab initio calculation
1. [1]
  
  (1) Schlapbach, L.; Züttel, A. Nature 2001, 414, 353. doi: 10.1038/35104634
2. [2]
  (2) Coontz, R.; Hanson, B. Science 2004, 305, 957. doi: 10.1126/science.305.5686.957
3. [3]
  (3) Crabtree, G.W.; Dresselhaus, M. S.; Buchanan, M. V. Phys. Today 2004, 57, 39. doi: 10.1063/1.1878333
4. [4]
  (4) Tao, Z. L.; Peng, B.; Liang, J.; Cheng, F. Y.; Chen, J. Meter. China 2009, 28, 7. [陶占良, 彭博, 梁静, 程方益,陈军. 中国材料进展, 2009, 28, 7.]
5. [5]
  (5) Xu,W.; Tao, Z. L.; Chen, J. Prog. Chem. 2006, 18, 2. [许炜,陶占良, 陈军. 化学进展, 2006, 18, 2.]
6. [6]
  (6) Zhao, X. B.; Xiao, B.; Fletcher, A. J.; Thomas, K. M. J. Phys. Chem. B 2005, 109, 8880.
7. [7]
  (7) Qu, D. Chem. Eur. J. 2008, 14, 1040. doi: 10.1002/chem.200701042
8. [8]
  (8) Zaluska, A.; Zaluski, L.; Ström-Olsen, J. O. Appl. Phys. A 2001,72, 157. doi: 10.1007/s003390100783
9. [9]
  (9) Bogdanovic, B.; Schwickardi, M. J. Alloy. Compd. 1997, 253, 1.doi: 10.1016/S0925-8388(96)03049-6
10. [10]
  (10) Orimo, S.; Nakamori, Y.; Eliseo, J. R.; Zuttel, A.; Jensen, C. M.Chem. Rev. 2007, 107, 4111. doi: 10.1021/cr0501846
11. [11]
  (11) Ning, H.; Tao, X. M.;Wang, M. M.; Cai, J. Q.; Tan, M. Q. Acta Phys. -Chim. Sin. 2010, 26, 2267. [宁华, 陶向明, 王芒芒,蔡建秋, 谭明秋. 物理化学学报, 2010, 26, 2267.] doi: 10.3866/PKU.WHXB20100828
12. [12]
  (12) Li, G. X.; Chen, X.W.; Bai, J. D.; Lan, Z. Q.; Guo, J. Acta Phys. -Chim. Sin. 2010, 26, 1448. [黎光旭, 陈晓伟, 白加栋,蓝志强, 郭进. 物理化学学报, 2010, 26, 1448.] doi: 10.3866/PKU.WHXB20100540
13. [13]
  (13) Wang, H.; Gao, Q.; Hu, J. J. Am. Chem. Soc. 2009, 131, 7016.doi: 10.1021/ja8083225
14. [14]
  (14) Miao, Y. L.; Sun, H.;Wang, L.; Sun, Y. X. Acta Phys. -Chim. Sin. 2012, 28, 547. [苗延霖, 孙淮, 王琳, 孙迎新. 物理化学学报, 2012, 28, 547.] doi: 10.3866/PKU.WHXB201112301
15. [15]
  (15) Yang, Z.; Xia, Y.; Robert, M. J. Am. Chem. Soc. 2007, 129,1673. doi: 10.1021/ja067149g
16. [16]
  (16) Koh, K.;Wong-Foy, A. G.; Matzger, A. J. J. Am. Chem. Soc.2009, 131, 4184. doi: 10.1021/ja809985t
17. [17]
  (17) Zhao, D.; Daren, J. T.; Yuan, D.; Zhou, H. C. Accounts Chem. Res. 2011, 44, 123 and references therein. doi: 10.1021/ar100112y
18. [18]
  (18) Zhao, Y.; Kim, Y. H.; Dillon, A. C.; Heben, M. J.; Zhang, S. B.Phys. Rev. Lett. 2005, 94, 155504. doi: 10.1103/PhysRevLett.94.155504
19. [19]
  (19) Yildirim, T.; Ciraci, S. Phys. Rev. Lett. 2005, 94, 175501. doi: 10.1103/PhysRevLett.94.175501
20. [20]
  (20) Kubas, G. J. J. Organomet. Chem. 2001, 635, 37. doi: 10.1016/S0022-328X(01)01066-X
21. [21]
  (21) Sun, Q.;Wang, Q.; Jena, P.; Kawazoe, Y. J. Am. Chem. Soc.2005, 127, 14582. doi: 10.1021/ja0550125
22. [22]
  (22) Sun, Q.; Jena, P.;Wang, Q.; Marquez, M. J. Am. Chem. Soc.2006, 128, 9741. doi: 10.1021/ja058330c
23. [23]
  (23) Wang, Q.; Sun, Q.; Jena, P.; Kawazoe, Y. J. Chem. Theory Comput. 2009, 5, 374. doi: 10.1021/ct800373g
24. [24]
  (24) Chandrakumar, K. R. S.; Ghosh, S. K. Nano Lett. 2008, 8, 13.doi: 10.1021/nl071456i
25. [25]
  (25) Liu,W.; Zhao, Y. H.; Li, Y.; Jiang, Q.; Lavernia, E. J. J. Phys. Chem. C 2009, 113, 2028. doi: 10.1021/jp8091418
26. [26]
  (26) Rabilloud, F. J. Phys. Chem. A 2010, 114, 7241. doi: 10.1021/jp103124w
27. [27]
  (27) Meng, S.; Kaxiras, E.; Zhang, Z. Nano Lett. 2007, 7, 663. doi: 10.1021/nl062692g
28. [28]
  (28) Zhao,Y. F.; Lusk, M. T.; Dillon, A. C.; Heben, M. J.; Zhang, S.B. Nano Lett. 2008, 8, 157. doi: 10.1021/nl072321f
29. [29]
  (29) Li,Y. C.; Zhou, G.; Li, J.; Gu, B. L.; Duan,W. H. J. Phys. Chem. C 2008, 112, 19268. doi: 10.1021/jp807156g
30. [30]
  (30) Wu, G.;Wang, J. L.; Zhang, X.; Zhu, L. J. Phys. Chem. C 2009,113, 7052. doi: 10.1021/jp8113732
31. [31]
  (31) Li, M.; Li, Y.; Zhou, Z.; Shen, P.; Chen, Z. Nano Lett. 2009, 9,1944. doi: 10.1021/nl900116q
32. [32]
  (32) Zhao, J.;Wang, L.; Li, F.; Chen, Z. J. Phys. Chem. A 2010, 114,9969. doi: 10.1021/jp1018873
33. [33]
  (33) Li, F.; Zhao, J.; Chen, Z. Nanotechnology 2010, 21, 134006.doi: 10.1088/0957-4484/21/13/134006
34. [34]
  (34) Wu, H. S.; Qin, X. F.; Xu, X. H.; Jiao, H.; Schelyer, P. v. R.J. Am. Chem. Soc. 2005, 127, 2334. doi: 10.1021/ja046740f
35. [35]
  (35) Becke, A. D. J. Chem. Phys. 1993, 98, 5648. doi: 10.1063/1.464913
36. [36]
  (36) Lee, C.; Yang,W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
37. [37]
  (37) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 03,Revision C.01; Gaussian Inc.: Pittsburgh, PA, 2004.
38. [38]
  (38) Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 1, 415.doi: 10.1021/ct049851d
39. [39]
  (39) Mohan, N.; VIjayalakshmi, K. P.; Koga, N.; Suresh, C. H.J. Comput. Chem. 2010, 31, 2874.
40. [40]
  (40) Boustani, I. Phys. Rev. B 1997, 55, 16426. doi: 10.1103/PhysRevB.55.16426
41. [41]
  (41) http:/cp2k.berlios.de.
42. [42]
  (42) Balasubramanina, K. Chem. Phys. Lett. 1987, 135, 288. doi: 10.1016/0009-2614(87)85158-8
43. [43]
  (43) Bauschlicher, C.W., Jr.;Walch, S. P. J. Chem. Phys. 1982, 76,4560. doi: 10.1063/1.443532
44. [44]
  (44) Thomas, J. R.; Quelch, G. E.; Seidl, E. T.; Schaefer, H. F., III.J. Chem. Phys. 1992, 96, 6857. doi: 10.1063/1.462575
45. [45]
  (45) Lukens,W.W., Jr.; Matsunaga, P. T.; Andersen, R. A.Organometallics 1998, 17, 5240. doi: 10.1021/om980601n
46. [46]
  (46) Pattiasina, J.W.; Bolhuis, F.; Teuben, J. H. Angew. Chem. Int. Edit. 1987, 26, 330. doi: 10.1002/anie.198703301
1. [1]
  Jingke LIU , Jia CHEN , Yingchao HAN . Nano hydroxyapatite stable suspension system: Preparation and cobalt adsorption performance. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1763-1774. doi: 10.11862/CJIC.20240060
2. [2]
  Peng XU , Shasha WANG , Nannan CHEN , Ao WANG , Dongmei YU . Preparation of three-layer magnetic composite Fe₃O₄@polyacrylic acid@ZiF-8 for efficient removal of malachite green in water. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 544-554. doi: 10.11862/CJIC.20230239
3. [3]
  Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099
4. [4]
  Jing Wang , Pingping Li , Yuehui Wang , Yifan Xiu , Bingqian Zhang , Shuwen Wang , Hongtao Gao . Treatment and Discharge Evaluation of Phosphorus-Containing Wastewater. University Chemistry, 2024, 39(5): 52-62. doi: 10.3866/PKU.DXHX202309097
5. [5]
  Guang Huang , Lei Li , Dingyi Zhang , Xingze Wang , Yugai Huang , Wenhui Liang , Zhifen Guo , Wenmei Jiao . Cobalt’s Valor, Nickel’s Foe: A Comprehensive Chemical Experiment Utilizing a Cobalt-based Imidazolate Framework for Nickel Ion Removal. University Chemistry, 2024, 39(8): 174-183. doi: 10.3866/PKU.DXHX202311051
6. [6]
  Ping ZHANG , Chenchen ZHAO , Xiaoyun CUI , Bing XIE , Yihan LIU , Haiyu LIN , Jiale ZHANG , Yu'nan CHEN . Preparation and adsorption-photocatalytic performance of ZnAl@layered double oxides. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1965-1974. doi: 10.11862/CJIC.20240014
7. [7]
  Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl₂ and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
8. [8]
  Fei Xie , Chengcheng Yuan , Haiyan Tan , Alireza Z. Moshfegh , Bicheng Zhu , Jiaguo Yu . d带中心调控过渡金属单原子负载COF吸附O₂的理论计算研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2407013-. doi: 10.3866/PKU.WHXB202407013
9. [9]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
10. [10]
  Youlin SI , Shuquan SUN , Junsong YANG , Zijun BIE , Yan CHEN , Li LUO . Synthesis and adsorption properties of Zn(Ⅱ) metal-organic framework based on 3, 3', 5, 5'-tetraimidazolyl biphenyl ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1755-1762. doi: 10.11862/CJIC.20240061
11. [11]
  Qianqian Zhong , Yucui Hao , Guotao Yu , Lijuan Zhao , Jingfu Wang , Jian Liu , Xiaohua Ren . Comprehensive Experimental Design for the Preparation of the Magnetic Adsorbent Based on Enteromorpha Prolifera and Its Utilization in the Purification of Heavy Metal Ions Wastewater. University Chemistry, 2024, 39(8): 184-190. doi: 10.3866/PKU.DXHX202312013
12. [12]
  Huan LI , Shengyan WANG , Long Zhang , Yue CAO , Xiaohan YANG , Ziliang WANG , Wenjuan ZHU , Wenlei ZHU , Yang ZHOU . Growth mechanisms and application potentials of magic-size clusters of groups Ⅱ-Ⅵ semiconductors. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1425-1441. doi: 10.11862/CJIC.20240088
13. [13]
  Shasha Ma , Zujin Yang , Jianyong Zhang . Facile Synthesis of FeBTC Metal-Organic Gel and Its Adsorption of Cr₂O₇²⁻: A Physical Chemistry Innovation Experiment. University Chemistry, 2024, 39(8): 314-323. doi: 10.3866/PKU.DXHX202401008
14. [14]
  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
15. [15]
  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
16. [16]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
17. [17]
  Bo YANG , Gongxuan LÜ , Jiantai MA . Nickel phosphide modified phosphorus doped gallium oxide for visible light photocatalytic water splitting to hydrogen. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 736-750. doi: 10.11862/CJIC.20230346
18. [18]
  Ming ZHENG , Yixiao ZHANG , Jian YANG , Pengfei GUAN , Xiudong LI . Energy storage and photoluminescence properties of Sm³⁺-doped Ba_0.85Ca_0.15Ti_0.90Zr_0.10O₃ lead-free multifunctional ferroelectric ceramics. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 686-692. doi: 10.11862/CJIC.20230388
19. [19]
  Zhengyu Zhou , Huiqin Yao , Youlin Wu , Teng Li , Noritatsu Tsubaki , Zhiliang Jin . Synergistic Effect of Cu-Graphdiyne/Transition Bimetallic Tungstate Formed S-Scheme Heterojunction for Enhanced Photocatalytic Hydrogen Evolution. Acta Physico-Chimica Sinica, 2024, 40(10): 2312010-. doi: 10.3866/PKU.WHXB202312010
20. [20]
  Junli Liu . Practice and Exploration of Research-Oriented Classroom Teaching in the Integration of Science and Education: a Case Study on the Synthesis of Sub-Nanometer Metal Oxide Materials and Their Application in Battery Energy Storage. University Chemistry, 2024, 39(10): 249-254. doi: 10.12461/PKU.DXHX202404023

Get Citation

PDF

XML

Metrics

PDF Downloads(965)
Abstract views(3312)
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

Hydrogen Storage Properties of B12Sc4 and B12Ti4 Clusters

Metrics

通讯作者: 陈斌, bchen63@163.com

Hydrogen Storage Properties of B₁₂Sc₄ and B₁₂Ti₄ Clusters