Abstract
Hydrogen interacted with pristine single-walled carbon nanotubes(SWNTs) and single/dimer metal doped ones(M-CNTs) was investigated via density functional theory(DFT) simulations. The most stable configura-tions of Ni, Rh, Pd on SWNTs were identified. The interaction of H2 molecules with pristine SWNTs and M-CNTs was investigated. The results show that H2 molecules can be adsorbed on the pristine SWNTs via a weak physical in-teraction, which is much weaker than those of H2 molecules with M-CNTs by chemisorption. Each Ni, Rh and Pd doped SWNTs can respectively chemisorb three, two, or one H2 molecules and the H―H bond of H2 molecule is elongated. Furthermore, the H2 molecule could be dissociated owing to the presence of the Ni-Ni bond for Ni dimer doped SWNT, forming new Ni―H bonds. While such a dissociation could not be observed on Rh2/Pd2-CNT samples. Density of state(DOS) results show that the s orbital of hydrogen can hybridize with the d orbital of metal atom, re-sulting in the stronger inteaction between H2 and M-CNTs, impying that the hydrogen storage capacity could be en-hanced in the presence of M-CNTs. The comparison of the interaction mechanism among different metals doped CNTs can screen out the most effective hydrogen-adsorption materials and the design of the related materials by computational approaches.
Similar content being viewed by others
References
Yang J., Sudik A., Wolverton C., Siegel D. J., Chem. Soc. Rev., 2010, 39, 656
Jena P., J. Phys. Chem. Lett., 2011, 2(3), 206
Deng J., Cai M., Sun W., Liao X., Chu W., Zhao X. S., ChemSus-Chem, 2013, 6(11), 2061
Schlapbach L., Zuttel A., Nature, 2001, 414, 353
Liu J., Lan L., Wu C., Li R., Liu X. Y., Chem. Res. Chinese Universi-ties, 2016, 32(2), 272
Pan H. Z., Wang Y. L., He K. H., Wei M. Z., Ouyang Y., Chen L., Chin. Phys. B, 2013, 22(6), 067101
Crabtree G. W., Dresselhaus M. S., Buchanan M. V., Phys. Today, 2004, 57(12), 39
Coontz R., Hanson B., Science, 2004, 305(5686), 957
Zhu Y. C., Chu W., Wang N., Lin T., Yang W., Wen J., Zhao X. S., RSC Adv., 2015, 5(38), 77958
Deng J., Chu W., Wang B., Yang W., Zhao X. S., Catal. Sci. Technol., 2016, 6, 851
Zhao A. M., Study on Ni-based Catalysts for Syngas Methanation, East China University of Science and Technology, Shanghai, 2012
Tibbetts G. G., Meisner G. P., Olk C. H., Carbon, 2001, 39(15), 2291
Liu X. Y., Wang C. Y., Tang Y. J., Sun W. G., Wu W. D., Chinese Phys. B, 2010, 19(3), 036103
Ritschel M., Uhlemann M., Gutfleisch O., Leonhardt A., Graff A., Täschner C., Fink J., Appl. Phys. Lett., 2002, 80(16), 2985
Kajiura H., Tsutsui S., Kadono K., Kakuta M., Ata M., Murakami Y., Appl. Phys. Lett., 2003, 82(7), 1105
Liu C., Chen Y., Wu C. Z., Xu S. T., Cheng H. M., Carbon, 2010, 48(2), 452
Baughman R. H., Zakhidov A. A., Heer W. A., Science, 2002, 297(5582), 787
Xiao H., Li S. H., Cao J. X., Chem. Phys. Lett., 2009, 483(1-3), 111
Ni M. Y., Wang X., Zeng Z., Chin. Phys. B, 2009, 18(1), 357
Seenithurai S., Kodi P. R., Vinodh K. S., Mahendran M., Int. J. Hy-drogen Energy, 2013, 38(18), 7376
Luna C. R., Verdinelli V., Germán E., Seitz H., Volpe M. A., Pistone-si C., Jasen P. V., J. Phys. Chem. C, 2015, 119(23), 13238
López-Corral I., Celis J., Juan A., Irigoyen B., Int. J. Hydrogen Energy, 2012, 37(13), 10156
Yang Y. X., Singh R. K., Webley P. A., Adsorption, 2008, 14(2), 265
Hwang S. W., Rather S., Naik M., Soo C. S., Nahm K. S., J. Alloy. Compd., 2009, 480(2), 20
Larijani M. M., Safa S., Acta Phys. Pol. A, 2014, 126(3), 732
Zhang L. P., Wu P., Sullivan M. B., J. Phys. Chem. C, 2011, 115(10), 4289
Banerjee S., Dasgupta K., Kumar A., Ruz P., Vishwanadh B., Joshi J. B., Sudarsan V., Int. J. Hydrogen Energy, 2015, 40(8), 3268
Lin K. Y., Tsai W. T., Chang J. K., Int. J. Hydrogen Energy, 2010, 35(14), 7555
Reyhani A., Mortazavi S. Z., Mirershadi S., Moshfegh A. Z., Parvin P., Golikand A. N., J. Phys. Chem. C, 2011, 115(14), 6994
Das T., Banerjee S., Dasgupta K., Joshi J. B., Sudarsan V., RSC Adv., 2015, 5, 41468
Surya V. J., Iyakutti K., Venkataramanan N., Mizuseki H., Kawazoe Y., Int. J. Hydrogen Energy, 2010, 35(6), 2368
Yildirim T., Ciraci S., Phys. Rev. Lett., 2005, 94(17), 175501
Lee J. W., Kim H. S., Lee J. Y., Kang J. K., Appl. Phys. Lett., 2006, 88(14), 143126
Verdinelli V., Germán E., Luna C. R., Marchetti J. M., Volpe M. A., Juan A., J. Phys. Chem. C, 2014, 118(48), 27672
Shalabi A. S., Taha H. O., Soliman K. A., Abeld A. S., J. Power Sources, 2014, 271, 32
Rather S., Naik M., Hwang S. W., Kim A. R., Nahm K. S., J. Alloy. Compd., 2009, 475(1/2), L17
Soleymanabadi H., Kakemam J., Physica E: Low-dimensional Sys-tems and Nanostructures, 2013, 54, 115
Chen L., Zhang Y., Koratkar N., Jena P., Nayak S. K., Phys. Rev. B, 2008, 77(3), 033405
Okamoto Y., Miyamoto Y., J. Phys. Chem. B, 2001, 105(17), 3470
Xie W., Sun W. J., Chu W., Jiang C. F., Xue Y., Appl. Surf. Sci., 2012, 258(17), 6239
Jiang Q., Chu W., Sun W. J., Liu F., Xue Y., Acta Phys. Chim. Sin., 2012, 28(5), 1101
Sun W. J., Liu Z., Jiang C. F., Xue Y., Chu W., Zhao X., Catal. Today, 2013, 212(SI), 206
Zhang X. W., Chu W., Zhuang H., Xu S., Chem. J. Chinese Universi-ties, 2005, 26(3), 493
Huang X., Chu W., Sun W. J., Jiang C. F., Feng Y. Y., Xue Y., Appl. Surf. Sci., 2014, 299, 162
Liu F., Chu W. J., Sun W., Xue Y., Jiang Q., J. Energy Chem., 2012, 21(6), 708
Gu C., Gao G. H., Yu Y. X., Int. J. Hydrogen Energy, 2004, 29(5), 465
Gu C., Gao G. H., Yu Y. X., J. Chem. Phys., 2003, 119(1), 488
Chen Y. M., Li Q., Huang Y. H., Chem. J. Chinese Universities, 2010, 31(6), 1235
Zhao H., Zhou L. N., Wei D. S., Zhou X. J., Shi H. F., Chem. J. Chi-nese Universities, 2016, 37(1), 100
Delley B., J. Chem. Phys., 1990, 92(1), 508
Delley B., J. Chem. Phys., 2000, 113(18), 7756
Perdew J. P., Wang Y., Phys. Rev. B, 1992, 45(23), 13244
Perdew J. P., Burke K., Ernzerhof M., Phys. Rev. Lett., 1996, 77(18), 3865
Grimme S., J. Comp. Chem., 2006, 27(15), 1787
Ortmann F., Bechstedt F., Schmidt W. G., Phys. Rev. B, 2006, 73(20), 205101
Anson A., Callejas M. A., Benito A. M., Maser W. K., Izquierdo M.T., Rubio B., Jagiello J., Thommes M., Parra J. B., Martinez M. T., Carbon, 2004, 42(7), 1243
Yu Y. X., J. Mater. Chem. A, 2014, 2, 8910
Yu Y. X., ACS Appl. Mater. Interfaces, 2014, 6, 16267
Sun X. L., Huo R. P., Bu Y. X., Li J. L., Chem. J. Chinese Universi-ties, 2015, 36(8), 1570
Gholizadeh R., Yu Y. X., Appl. Surf. Sci., 2015, 357, 1187
Monkhorst H. J., Pack J. D., Phys. Rev. B, 1976, 13(12), 5188
Li J., Furuta T., Goto H., Ohashi T., Fujiwara Y., Yip S., J. Chem. Phys., 2003, 119(4), 2376
Zhou Z. Y., Steigerwald M., Hybertsen M., Brus L., Friesner R. A., J. Am. Chem. Soc., 2004, 126(11), 3597
Cabria I., López M. J., Alonso J. A., Comp. Mater. Sci., 2006, 35(3), 238
Gayathri V., Geetha R., Adsorption, 2007, 13(1), 53
Jankowska M., Kupka T., Stobinski L., Kaminský J., J. Mol. Graph. Model., 2015, 55, 105
Wei P., Sun L., Benassi E., Shen Z., Sanvito S., Hou S., J. Chem. Phys., 2011, 134(24), 244704
Durgun E., Dag S., Bagci V. M. K., Gulseren O., Yildirim T., Ciraci S., Phys. Rev. B, 2003, 67(20), 201401
Tabtimsai C., Wanno B., Ruangpornvisuti V., Mater. Chem. Phys., 2013, 138(2/3), 709
Niu J., Rao B. K., Jena P., Phys. Rev. Lett., 1992, 68(15), 2277
Wang W., Chu W., Wang N., Yang W., Jiang C. F., Int. J. Hydrogen Energy, 2016, 41(2), 967
López-Corral I., Germán E., Juan A., Volpe M. A., Brizuela G. P., Int. J. Hydrogen Energy, 2012, 37(8), 6653
Author information
Authors and Affiliations
Corresponding author
Additional information
Supported by the National Natural Science Foundation of China(No.201476145) and the National Basic Research Program of China(No.2011CB201202).
Electronic supplementary material
Rights and permissions
About this article
Cite this article
Xiao, L., Chu, W., Sun, W. et al. Enhancement of hydrogen sorption on metal(Ni, Rh, Pd) functionalized carbon nanotubes: a DFT study. Chem. Res. Chin. Univ. 33, 422–429 (2017). https://doi.org/10.1007/s40242-017-6436-z
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s40242-017-6436-z