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.
1. [1]
  Jia Zhou , Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004
2. [2]
  Feng LI , Shujuan GAO . One-step preparation and energy storage properties of MXene-doped poly(3, 4-ethylenedioxythiophene) composite electrodes. Chinese Journal of Inorganic Chemistry, 2026, 42(7): 1485-1494. doi: 10.11862/CJIC.20260019
3. [3]
  Yongchao ZHU , Wenjie LIANG , Hai XU . Raman spectroscopic layer-dependent of Bi₂SeO₅ nanosheets and their encapsulation performance for two-dimensional materials. Chinese Journal of Inorganic Chemistry, 2026, 42(3): 584-592. doi: 10.11862/CJIC.20250217
4. [4]
  Haiyu Zhu , Zhuoqun Wen , Wen Xiong , Xingzhan Wei , Zhi Wang . 二维半金属/硅异质结中肖特基势垒高度的准确高效预测. Acta Physico-Chimica Sinica, 2025, 41(7): 100078-0. doi: 10.1016/j.actphy.2025.100078
5. [5]
  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
6. [6]
  Yanbo LIU , Jiadong LIU , Qing XIONG , Wutong ZHANG , Zhaosheng ZHANG . First-principles study on the optoelectronic properties and defect characteristics of CeBN₃ (B=Ta, Nb). Chinese Journal of Inorganic Chemistry, 2026, 42(6): 1155-1163. doi: 10.11862/CJIC.20260018
7. [7]
  Ximeng CHI , Jianwei WEI , Yunyun WANG , Wenxin DENG , Jiayi DAI , Xu ZHOU . First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs₂NaBiCl₆. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1371-1379. doi: 10.11862/CJIC.20240401
8. [8]
  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
9. [9]
  Fuhong WAN , Zhaosheng LI , Jian CUI , Xin SU , Yi′neng HUANG . First-principles study of the cation size effect on birefringence in K₃RE(VO₄)₂ (RE=Sc, Y, La, Lu). Chinese Journal of Inorganic Chemistry, 2026, 42(8): 1658-1668. doi: 10.11862/CJIC.20260009
10. [10]
  Chunling Qin , Shuang Chen , Hassanien Gomaa , Mohamed A. Shenashen , Sherif A. El-Safty , Qian Liu , Cuihua An , Xijun Liu , Qibo Deng , Ning Hu . Regulating HER and OER Performances of 2D Materials by the External Physical Fields. Acta Physico-Chimica Sinica, 2024, 40(9): 2307059-0. doi: 10.3866/PKU.WHXB202307059
11. [11]
  Huayan Liu , Yifei Chen , Mengzhao Yang , Jiajun Gu . Strategies for enhancing capacity and rate performance of two-dimensional material-based supercapacitors. Acta Physico-Chimica Sinica, 2025, 41(6): 100063-0. doi: 10.1016/j.actphy.2025.100063
12. [12]
  Mengfei He , Chao Chen , Yue Tang , Si Meng , Zunfa Wang , Liyu Wang , Jiabao Xing , Xinyu Zhang , Jiahui Huang , Jiangbo Lu , Hongmei Jing , Xiangyu Liu , Hua Xu . Epitaxial Growth of Nonlayered 2D MnTe Nanosheets with Thickness-Tunable Conduction for p-Type Field Effect Transistor and Superior Contact Electrode. Acta Physico-Chimica Sinica, 2025, 41(2): 100016-0. doi: 10.3866/PKU.WHXB202310029
13. [13]
  Shiqian WEI , Xinyu TIAN , Hong LIU , Maoxia CHEN , Fan TANG , Qiang FAN , Weifeng FAN , Yu HU . Oxygen reduction reaction/oxygen evolution reaction catalytic performances of different active sites on nitrogen-doped graphene loaded with iron single atoms. Chinese Journal of Inorganic Chemistry, 2025, 41(9): 1776-1788. doi: 10.11862/CJIC.20250102
14. [14]
  Yushan Cai , Fang-Xing Xiao . Revisiting MXenes-based Photocatalysis Landscape: Progress, Challenges, and Future Perspectives. Acta Physico-Chimica Sinica, 2024, 40(8): 2306048-0. doi: 10.3866/PKU.WHXB202306048
15. [15]
  Pengyu Dong , Yue Jiang , Zhengchi Yang , Licheng Liu , Gu Li , Xinyang Wen , Zhen Wang , Xinbo Shi , Guofu Zhou , Jun-Ming Liu , Jinwei Gao . NbSe₂ Nanosheets Improved the Buried Interface for Perovskite Solar Cells. Acta Physico-Chimica Sinica, 2025, 41(3): 100029-0. doi: 10.3866/PKU.WHXB202407025
16. [16]
  Xiangye Liu , Penghui Wu , Xinbo Gao , Chao Zhang . 多学科交叉实验教学设计——WS₂片上微型电极制备、电化学测试及其原位表征分析. University Chemistry, 2026, 41(9): 270-281. doi: 10.12461/PKU.DXHX202508040
17. [17]
  Yupeng TANG , Haiying YANG , Fan JIN , Nan LI . Hydrogen storage properties of C₆S₆Li₆: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(9): 1827-1839. doi: 10.11862/CJIC.20240460
18. [18]
  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
19. [19]
  Hao Wu , Zhen Liu , Dachang Bai . ¹H NMR Spectrum of Amide Compounds. University Chemistry, 2024, 39(3): 231-238. doi: 10.3866/PKU.DXHX202309020
20. [20]
  Geyang Song , Dong Xue , Gang Li . Recent Advances in Transition Metal-Catalyzed Synthesis of Anilines from Aryl Halides. University Chemistry, 2024, 39(2): 321-329. doi: 10.3866/PKU.DXHX202308030

Get Citation

PDF

XML

Metrics

PDF Downloads(491)
Abstract views(1231)
HTML views(77)

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