Enhancement of hydrogen sorption on metal(Ni, Rh, Pd) functionalized carbon nanotubes: a DFT study

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.

Keywords

Hydrogen sorption / Carbon nanotube / Metal doped / Density functional theory

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 Universi-ties, 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, 2012, Shanghai: East China University of Science and Technology.

[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., Pistone-si 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 Sys-tems 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: 206.

[43] Zhang X. W., Chu W., Zhuang H., Xu S. Chem. J. Chinese Universi-ties, 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. Chi-nese 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., Martinez 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 Universi-ties, 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., Stobinski 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.