Enhancement of Hydrogen Sorption on Metal (Ni, Rh, Pd) Functionalized Carbon Nanotubes: a DFT Study

doi:10.1007/s40242-017-6436-z

Abstract

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 configurations 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 interaction, 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, resulting in the stronger inteaction between H₂ and M-CNTs, impying that the hydrogen storage capacity could be enhanced 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.

Key words: Hydrogen sorption, Carbon nanotube, Metal doped, Density functional theory

XIAO Lu, CHU Wei, SUN Wenjing, XUE Ying, JIANG Chengfa. Enhancement of Hydrogen Sorption on Metal (Ni, Rh, Pd) Functionalized Carbon Nanotubes: a DFT Study[J]. Chemical Research in Chinese Universities, 2017, 33(3): 422-429.

References

[1] Yang J., Sudik A., Wolverton C., Siegel D. J., Chem. Soc. Rev., 2010, 39, 656
[2] Jena P., J. Phys. Chem. Lett., 2011, 2(3), 206
[3] Deng J., Cai M., Sun W., Liao X., Chu W., Zhao X. S., ChemSus-Chem, 2013, 6(11), 2061
[4] Schlapbach L., Zuttel A., Nature, 2001, 414, 353
[5] Liu J., Lan L., Wu C., Li R., Liu X. Y., Chem. Res. Chinese Universities, 2016, 32(2), 272
[6] Pan H. Z., Wang Y. L., He K. H., Wei M. Z., Ouyang Y., Chen L., Chin. Phys. B, 2013, 22(6), 067101
[7] Crabtree G. W., Dresselhaus M. S., Buchanan M. V., Phys. Today, 2004, 57(12), 39
[8] Coontz R., Hanson B., Science, 2004, 305(5686), 957
[9] Zhu Y. C., Chu W., Wang N., Lin T., Yang W., Wen J., Zhao X. S., RSC Adv., 2015, 5(38), 77958
[10] Deng J., Chu W., Wang B., Yang W., Zhao X. S., Catal. Sci. Technol., 2016, 6, 851
[11] Zhao A. M., Study on Ni-based Catalysts for Syngas Methanation, East China University of Science and Technology, Shanghai, 2012
[12] Tibbetts G. G., Meisner G. P., Olk C. H., Carbon, 2001, 39(15), 2291
[13] Liu X. Y., Wang C. Y., Tang Y. J., Sun W. G., Wu W. D., Chinese Phys. B, 2010, 19(3), 036103
[14] Ritschel M., Uhlemann M., Gutfleisch O., Leonhardt A., Graff A., Täschner C., Fink J., Appl. Phys. Lett., 2002, 80(16), 2985
[15] Kajiura H., Tsutsui S., Kadono K., Kakuta M., Ata M., Murakami Y., Appl. Phys. Lett., 2003, 82(7), 1105
[16] Liu C., Chen Y., Wu C. Z., Xu S. T., Cheng H. M., Carbon, 2010, 48(2), 452
[17] Baughman R. H., Zakhidov A. A., Heer W. A., Science, 2002, 297(5582), 787
[18] Xiao H., Li S. H., Cao J. X., Chem. Phys. Lett., 2009, 483(1-3), 111
[19] Ni M. Y., Wang X., Zeng Z., Chin. Phys. B, 2009, 18(1), 357
[20] Seenithurai S., Kodi P. R., Vinodh K. S., Mahendran M., Int. J. Hy-drogen Energy, 2013, 38(18), 7376
[21] Luna C. R., Verdinelli V., Germán E., Seitz H., Volpe M. A., Pistonesi C., Jasen P. V., J. Phys. Chem. C, 2015, 119(23), 13238
[22] López-Corral I., Celis J., Juan A., Irigoyen B., Int. J. Hydrogen Energy, 2012, 37(13), 10156
[23] Yang Y. X., Singh R. K., Webley P. A., Adsorption, 2008, 14(2), 265
[24] Hwang S. W., Rather S., Naik M., Soo C. S., Nahm K. S., J. Alloy. Compd., 2009, 480(2), 20
[25] Larijani M. M., Safa S., Acta Phys. Pol. A, 2014, 126(3), 732
[26] Zhang L. P., Wu P., Sullivan M. B., J. Phys. Chem. C, 2011, 115(10), 4289
[27] Banerjee S., Dasgupta K., Kumar A., Ruz P., Vishwanadh B., Joshi J. B., Sudarsan V., Int. J. Hydrogen Energy, 2015, 40(8), 3268
[28] Lin K. Y., Tsai W. T., Chang J. K., Int. J. Hydrogen Energy, 2010, 35(14), 7555
[29] Reyhani A., Mortazavi S. Z., Mirershadi S., Moshfegh A. Z., Parvin P., Golikand A. N., J. Phys. Chem. C, 2011, 115(14), 6994
[30] Das T., Banerjee S., Dasgupta K., Joshi J. B., Sudarsan V., RSC Adv., 2015, 5, 41468
[31] Surya V. J., Iyakutti K., Venkataramanan N., Mizuseki H., Kawazoe Y., Int. J. Hydrogen Energy, 2010, 35(6), 2368
[32] Yildirim T., Ciraci S., Phys. Rev. Lett., 2005, 94(17), 175501
[33] Lee J. W., Kim H. S., Lee J. Y., Kang J. K., Appl. Phys. Lett., 2006, 88(14), 143126
[34] Verdinelli V., Germán E., Luna C. R., Marchetti J. M., Volpe M. A., Juan A., J. Phys. Chem. C, 2014, 118(48), 27672
[35] Shalabi A. S., Taha H. O., Soliman K. A., Abeld A. S., J. Power Sources, 2014, 271, 32
[36] Rather S., Naik M., Hwang S. W., Kim A. R., Nahm K. S., J. Alloy. Compd., 2009, 475(1/2), L17
[37] Soleymanabadi H., Kakemam J., Physica E:Low-dimensional Systems and Nanostructures, 2013, 54, 115
[38] Chen L., Zhang Y., Koratkar N., Jena P., Nayak S. K., Phys. Rev. B, 2008, 77(3), 033405
[39] Okamoto Y., Miyamoto Y., J. Phys. Chem. B, 2001, 105(17), 3470
[40] Xie W., Sun W. J., Chu W., Jiang C. F., Xue Y., Appl. Surf. Sci., 2012, 258(17), 6239
[41] Jiang Q., Chu W., Sun W. J., Liu F., Xue Y., Acta Phys. Chim. Sin., 2012, 28(5), 1101
[42] Sun W. J., Liu Z., Jiang C. F., Xue Y., Chu W., Zhao X., Catal. Today, 2013, 212(SI), 206
[43] Zhang X. W., Chu W., Zhuang H., Xu S., Chem. J. Chinese Universities, 2005, 26(3), 493
[44] Huang X., Chu W., Sun W. J., Jiang C. F., Feng Y. Y., Xue Y., Appl. Surf. Sci., 2014, 299, 162
[45] Liu F., Chu W. J., Sun W., Xue Y., Jiang Q., J. Energy Chem., 2012, 21(6), 708
[46] Gu C., Gao G. H., Yu Y. X., Int. J. Hydrogen Energy, 2004, 29(5), 465
[47] Gu C., Gao G. H., Yu Y. X., J. Chem. Phys., 2003, 119(1), 488
[48] Chen Y. M., Li Q., Huang Y. H., Chem. J. Chinese Universities, 2010, 31(6), 1235
[49] Zhao H., Zhou L. N., Wei D. S., Zhou X. J., Shi H. F., Chem. J. Chinese Universities, 2016, 37(1), 100
[50] Delley B., J. Chem. Phys., 1990, 92(1), 508
[51] Delley B., J. Chem. Phys., 2000, 113(18), 7756
[52] Perdew J. P., Wang Y., Phys. Rev. B, 1992, 45(23), 13244
[53] Perdew J. P., Burke K., Ernzerhof M., Phys. Rev. Lett., 1996, 77(18), 3865
[54] Grimme S., J. Comp. Chem., 2006, 27(15), 1787
[55] Ortmann F., Bechstedt F., Schmidt W. G., Phys. Rev. B, 2006, 73(20), 205101
[56] Anson A., Callejas M. A., Benito A. M., Maser W. K., Izquierdo M. T., Rubio B., Jagiello J., Thommes M., Parra J. B., Mart?nez M. T., Carbon, 2004, 42(7), 1243
[57] Yu Y. X., J. Mater. Chem. A, 2014, 2, 8910
[58] Yu Y. X., ACS Appl. Mater. Interfaces, 2014, 6, 16267
[59] Sun X. L., Huo R. P., Bu Y. X., Li J. L., Chem. J. Chinese Universities, 2015, 36(8), 1570
[60] Gholizadeh R., Yu Y. X., Appl. Surf. Sci., 2015, 357, 1187
[61] Monkhorst H. J., Pack J. D., Phys. Rev. B, 1976, 13(12), 5188
[62] Li J., Furuta T., Goto H., Ohashi T., Fujiwara Y., Yip S., J. Chem. Phys., 2003, 119(4), 2376
[63] Zhou Z. Y., Steigerwald M., Hybertsen M., Brus L., Friesner R. A., J. Am. Chem. Soc., 2004, 126(11), 3597
[64] Cabria I., López M. J., Alonso J. A., Comp. Mater. Sci., 2006, 35(3), 238
[65] Gayathri V., Geetha R., Adsorption, 2007, 13(1), 53
[66] Jankowska M., Kupka T., Stobiński L., Kaminský J., J. Mol. Graph. Model., 2015, 55, 105
[67] Wei P., Sun L., Benassi E., Shen Z., Sanvito S., Hou S., J. Chem. Phys., 2011, 134(24), 244704
[68] Durgun E., Dag S., Bagci V. M. K., Gulseren O., Yildirim T., Ciraci S., Phys. Rev. B, 2003, 67(20), 201401
[69] Tabtimsai C., Wanno B., Ruangpornvisuti V., Mater. Chem. Phys., 2013, 138(2/3), 709
[70] Niu J., Rao B. K., Jena P., Phys. Rev. Lett., 1992, 68(15), 2277
[71] Wang W., Chu W., Wang N., Yang W., Jiang C. F., Int. J. Hydrogen Energy, 2016, 41(2), 967
[72] López-Corral I., Germán E., Juan A., Volpe M. A., Brizuela G. P., Int. J. Hydrogen Energy, 2012, 37(8), 6653