Citation: YANG Jian-Hui, JI Jia-Lin, LI Lin, WEI Shi-Hao. Hydrogen Chemisorption and Physisorption on the Two-Dimensional TiC Sheet Surface[J]. Acta Physico-Chimica Sinica, ;2014, 30(10): 1821-1826. doi: 10.3866/PKU.WHXB201408192 shu

Hydrogen Chemisorption and Physisorption on the Two-Dimensional TiC Sheet Surface

1.
1. College of Teacher Education, Quzhou University, Quzhou 324000, Zhejiang Province, P. R. China;
2. College of Chemical and Material Engineering, Quzhou University, Quzhou 324000, Zhejiang Province, P. R. China;
3. Department of Microelectronic Science and Engineering, Faculty of Science, Ningbo University, Ningbo 315211, Zhejiang Province, P. R. China

Received Date: 26 May 2014
Available Online: 19 August 2014
Fund Project:

The TiC monolayer sheet, a new two-dimensional structure, is proposed as a promising hydrogen storage material because of its high specific surface area and the large number of exposed Ti ions on the surface. First principles calculations showed that both chemisorption and physisorption of H₂ can take place on the TiC sheet surface, with adsorption energies of 0.36 and 0.09 eV per H₂, respectively. For 1 and 1/4 monolayer (ML) coverages, the dissociation barriers of H₂ on the TiC sheet surface were calculated to be 1.12 and 0.33 eV, respectively. Thus, as well as physisorption and chemisorption, there were dissociated H atoms on the TiC sheet surface. The maximum H₂ storage capacity was calculated to be up to 7.69% (mass fraction). The capacities were 1.54%, 3.07%, and 3.07% for dissociated H atoms, and chemisorption and physisorption of H₂, respectively. Considering only Kubas adsorption, the hydrogen storage capacity was 3.07%. The adsorption energy for H₂ chemisorption on the TiC sheet surface only slightly changed at different coverages, which benefits the storage and release of H₂.
- Hydrogen storage,
- First principles,
- Transition metal compound,
- Two-dimensional material,
- Carbide
1. [1]
  
  (1) Jena, P. J. Phys. Chem. Lett. 2011, 2, 206. (2) Wigley, T. M. L.; Richels, R.; Edmonds, J. A. Nature 1996, 379, 240. doi: 10.1038/379240a0
2. [2]
  (3) Schlapbach, L.; Zuttel, A. Nature 2001, 414, 353. doi: 10.1038/35104634
3. [3]
  (4) Zhang, H.; Xiao, M. Z.; Zhang, G. Y.; Lu, G. X.; Zhu, S. L. Acta Phys. Sin. 2011, 60, 026103. [张辉, 肖明珠, 张国英, 路广霞, 朱圣龙. 物理学报, 2011, 60, 026103.] (5) Bhatia, S. K.; Myers, A. L. Langmuir 2006, 22, 1688. doi: 10.1021/la0523816
4. [4]
  (6) Kubas, G. J. Chem. Rev. 2007, 107, 4152. (7) Cheng, H.; Sha, X.; Chen, L.; Cooper, A. C.; Foo, M. L.; Lau, G. C.; Bailey Iii,W. H.; Pez, G. P. J. Am. Chem. Soc. 2009, 131, 17732. doi: 10.1021/ja907232y
5. [5]
  (8) Srinivas, G.; Zhu, Y.; Piner, R.; Skipper, N.; Ellerby, M.; Ruoff, R. Carbon 2010, 48, 630. doi: 10.1016/j.carbon.2009.10.003
6. [6]
  (9) Chen, L.; Cooper, A.; Pez, G.; Cheng, H. J. Phys. Chem. C 2007, 111, 18995. doi: 10.1021/jp074920g
7. [7]
  (10) Chen, B.; Li, B.; Chen, L. Appl. Phys. Lett. 2008, 93, 043104. doi: 10.1063/1.2958237
8. [8]
  (11) Chen, L. A.; Zhou, C. G.;Wu, J. P.; Cheng, H. S. Front. Phys. China 2009, 4, 356. doi: 10.1007/s11467-009-0050-6
9. [9]
  (12) Reshak, A. H.; Shalaginov, M. Y.; Saeed, Y.; Kityk, I. V.; Auluck, S. J. Phys. Chem. B 2011, 115, 2836. (13) Fukuzumi, S.; Suenobu, T. Dalton Trans. 2013, 42, 18. doi: 10.1039/c2dt31823g
10. [10]
  (14) Kim, J.; Han, K.; Hwang, K.; Kim, B.; Kang, Y. Int. J. Hydrog. Energy 2013, 38, 6215. doi: 10.1016/j.ijhydene.2012.12.023
11. [11]
  (15) Ma, L. J.;Wang, J. F.; Jia, J. F.;Wu, H. S. Acta Phys. -Chim. Sin. 2012, 28, 1854. [马丽娟, 王剑锋, 贾建峰, 武海顺. 物理化学学报, 2012, 28, 1854.] doi: 10.3866/PKU.WHXB201205151
12. [12]
  (16) Lan, Z. Q.; Xiao, X.; Su, X.; Chen, J. S.; Guo, J. Acta Phys. -Chim. Sin. 2012, 28, 1877. [蓝志强, 肖潇, 苏鑫, 陈捷狮, 郭进. 物理化学学报, 2012, 28, 1877.] doi: 10.3866/PKU.WHXB201205281
13. [13]
  (17) Yang, M.; Han, C.; Ni, G.;Wu, J. Cheng, H. Int. J. Hydrog. Energy 2012, 37, 12839. doi: 10.1016/j.ijhydene.2012.05.092
14. [14]
  (18) Rowsell, J. L. C.; Yaghi, O. M. J. Am. Chem. Soc. 2006, 128, 1304. doi: 10.1021/ja056639q
15. [15]
  (19) Mueller, U.; Schubert, M.; Teich, F.; Puetter, H.; Schierle-Arndt, P. K.; Pastre, J. J. Math. Chem. 2006, 16, 626. (20) Lin, K.; Adhikari, A.; Ku, C.; Chiang, C.; Kuo, H. Int. J. Hydrog. Energy 2012, 37, 13865. doi: 10.1016/j.ijhydene.2012.04.105
16. [16]
  (21) Wu, X. J.; Zheng, J.; Li, J.; Cai,W. Q. Acta Phys. -Chim. Sin. 2013, 29, 2207. [吴选军, 郑佶, 李江, 蔡卫权. 物理化学学报, 2013, 29, 2207.] doi: 10.3866/PKU.WHXB201307191
17. [17]
  (22) Wang, T.; Zhang, Q.; Ma, B.; Chen, H.; Chen, L. Int. J. Hydrog. Energy 2012, 37, 5081. doi: 10.1016/j.ijhydene.2011.12.065
18. [18]
  (23) Tao, S. X.; Notten, P. H. L.; van Santen, R. A.; Jansen, A. P. J. Phys. Rev. B 2010, 82, 5. (24) Fair, K. M.; Cui, X. Y.; Li, L.; Shieh, C. C.; Zheng, R. K.; Liu, Z.W.; Delley, B.; Ford, M. J.; Ringer, S. P.; Stampfl, C. Phys. Rev. B 2013, 87, 014102. doi: 10.1103/PhysRevB.87.014102
19. [19]
  (25) Sun, Q.;Wang, Q.; Jena, P.; Kawazoe, Y. J. Am. Chem. Soc. 2005, 127, 14582. doi: 10.1021/ja0550125
20. [20]
  (26) Wang, Y.; Liu, J. H.;Wang, K.; Chen, T.; Tan, X.; Li, C. M. Int. J. Hydrog. Energy 2011, 36, 12950. doi: 10.1016/j.ijhydene.2011.07.034
21. [21]
  (27) Hong,W.; Kim, B.; Lee, S.; Yu, H.; Yun, Y.; Jun, Y.; Lee, J.; Kim, H. Int. J. Hydrog. Energy 2012, 37, 7594. doi: 10.1016/j.ijhydene.2012.02.010
22. [22]
  (28) Lu, J. L.; Cao, J. X. Acta Phys. Sin. 2012, 61, 148801. [卢金炼, 曹觉先. 物理学报, 2012, 61, 148801.] (29) Grin z, A.; Glandut, N.; Valette, S. Electrochem. Commun. 2009, 11, 2044. doi: 10.1016/j.elecom.2009.08.049
23. [23]
  (30) Ding, H. M.; Fan, X. L.; Li, C. Y.; Liu, X. F.; Jiang, D.;Wang, C. Y. J. Alloy. Compd. 2013, 551, 67. doi: 10.1016/j.jallcom.2012.10.067
24. [24]
  (31) Naguib, M.; Mashtalir, O.; Carle, J.; Presser, V.; Lu, J.; Hultman, L.; tsi, Y.; Barsoum, M.W. ACS Nano 2012, 6, 1322. doi: 10.1021/nn204153h
25. [25]
  (32) Hu, Q. K.; Sun, D. D.;Wu, Q. H.;Wang, H. Y.;Wang, L. B.; Liu, B. Z.; Zhou, A. G.; He, J. L. J. Phys. Chem. A 2013, 117, 14253. (33) Zhang, Z.; Liu, X.; Yakobson, B. I.; Guo,W. J. Am. Chem. Soc. 2012, 134, 19326. doi: 10.1021/ja308576g
26. [26]
  (34) Barsoum, M.W.; Ali, M.; El-Raghy, T. Metall. Mater. Trans. A 2000, 31, 1857. doi: 10.1007/s11661-006-0243-3
27. [27]
  (35) Grimme, S. J. Comput. Chem. 2006, 27, 1787. (36) Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15. doi: 10.1016/0927-0256(96)00008-0
28. [28]
  (37) Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169. doi: 10.1103/PhysRevB.54.11169
29. [29]
  (38) Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251. doi: 10.1103/PhysRevB.49.14251
30. [30]
  (39) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396. (40) Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758. doi: 10.1103/PhysRevB.59.1758
31. [31]
  (41) Blochl, P. E. Phys. Rev. B 1994, 50, 17953. doi: 10.1103/PhysRevB.50.17953
32. [32]
  (42) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188. doi: 10.1103/PhysRevB.13.5188
33. [33]
  (43) Henkelman, G.; Jonsson, H. J. Chem. Phys. 2000, 113, 9978. (44) Henkelman, G.; Jonsson, H. J. Chem. Phys. 1999, 111, 7010. (45) Ao, Z. M.; Hernandez-Nieves, A. D.; Peeters, F. M.; Li, S. Phys. Chem. Chem. Phys. 2012, 14, 1463. (46) Reunchan, P.; Jhi, S. H. Appl. Phys. Lett. 2011, 98, 093103. doi: 10.1063/1.3560468
34. [34]
  (47) Sanville, E.; Kenny, S. D.; Smith, R.; Henkelman, G. J. Comput. Chem. 2007, 28, 899. (48) Florez, E.; mez, T.; Liu, P.; Rodriguez, J. A.; Illas, F. ChemCatChem 2010, 2, 1219. doi: 10.1002/cctc.v2:10
35. [35]
  (49) Costanzo, F.; Silvestrelli, P. L.; Ancilotto, F. J. Chem. Theory Comput. 2012, 8, 1288.
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