Study of 2D MXene Cr 2 C material for hydrogen storage using density functional theory

Applied Surface Science

Volumn 389, Issue , 2016, Pages 88-95

  Yadav, A ^a   Dashora, Alpa ^b   Patel, N ^a,c   Miotello, A ^c   Press, M ^a   Kothari, D C ^a  

^a UNIVERSITY OF MUMBAI   (India)

^b UM DAE CENTRE FOR EXCELLENCE IN BASIC SCIENCES   (India)

^c UNIVERSITY OF TRENTO   (Italy)

Author keywords

Hydrogen storage material; Kubas interaction; MXene phase

Indexed keywords

BINDING ENERGY; CHARGE TRANSFER; CHEMISORPTION; CHROMIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ELECTROSTATICS; HYDROGEN BONDS; MOLECULES; PHYSISORPTION;

ADSORBED HYDROGEN; ADSORPTION SITE; AMBIENT CONDITIONS; ELECTRONIC STRUCTURE CALCULATIONS; HYDROGEN STORAGE CAPACITIES; KUBAS INTERACTIONS; MXENE PHASE; TARGET VALUES;

HYDROGEN STORAGE;

EID: 84978977408     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2016.07.083     Document Type: Article

References (38)

1. [1] Schlapbach, L., Züttel, A., Hydrogen-storage materials for mobile applications. Nature 414 (2001), 353–358.
2. [2] O'M. Bockris, J., The hydrogen economy. Environmental Chemistry, 1977, Springer, US, 549–582.
3. [3] Crabtree, G.W., Dresselhaus, M.S., Buchanan, M.V., Hydrogen economy. Phys. Today 57 (2004), 39–45.
4. [4] Lochan, R.C., Head-Gordon, M., Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interaction. Phys. Chem. Chem. Phys. 8 (2006), 1357–1370.
5. [5] Yildirim, T., Ciraci, S., Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium. Phys. Rev. Lett., 94, 2005, 175501.
6. [6] Zhao, Y., Kim, Y.H., Dillon, A.C., Heben, M.J., Zhang, S.B., Hydrogen storage in novel organometallic buckyballs. Phys. Rev. Lett., 94, 2005, 155504.
7. 5 molecules. Phys. Rev. B, 79, 2009, 245419.
8. 60 . Phys. Rev. B, 72, 2005, 153403.
9. [9] Valencia, H., Gil, A., Frapper, G., Trends in the hydrogen activation and storage by adsorbed 3d transition metal atoms onto graphene and nanotube surfaces: a DFT study and molecular orbital analysis. J. Phys. Chem. C 119 (2015), 5506–5522.
10. 60 surface and its effect on hydrogen storage. J. Am. Chem. Soc. 127 (2005), 14582–14583.
11. [11] Durgun, E., Ciraci, S., Zhou, W., Yildirim, T., Transition-metal-ethylene complexes as high-capacity hydrogen-storage media. Phys. Rev. Lett., 97, 2006, 226102.
12. [12] Phillips, A.B., Shivaram, B.S., High capacity hydrogen absorption in transition metal-ethylene complexes observed via nanogravimetry. Phys. Rev. Lett., 100, 2008, 105505.
13. [13] Wanga, Y.S., Yuan, P.F., Li, M., Jiang, W.F., Sun, Q., Jia, Y., Calcium-decorated graphyne nano tubes as promising hydrogen storage media: a first-principles study. J. Sol. State Chem. 197 (2013), 323–328.
14. [14] Yoon, M., Yang, S., Hicke, C., Wang, E., Geohegan, D., Zhang, Z., Calcium as the superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage. Phys. Rev. Lett., 100, 2008, 206806.
15. [15] Ye, X.J., Sheng, C.L., Zhong, W., Zeng, Z., Du, Y.W., Metalized T graphene: a reversible hydrogen storage material at room temperature. J. Appl. Phys., 116, 2014, 114304.
16. [16] Zhou, W., Zhou, J., Shen, J., Ouyang, C., Shi, S., First-principles study of high-capacity hydrogen storage on graphene with Li atoms. J. Phys. Chem. Sol. 73 (2012), 245–251.
17. [17] Yadav, S., Tam, J., Singh, C.V., A first principles study of hydrogen storage on lithium decorated two dimensional carbon allotropes. Int. J. Hydrogen Energy 40 (2015), 6128–6136.
18. [18] Li, J., Wang, X., Liu, K., Sun, Y., Chen, L., High hydrogen-storage capacity of B-adsorbed graphene: first-principles calculation. Sol. State Commun. 152 (2012), 386–389.
19. [19] Li, D., Ouyang, Y., Li, J., Sun, Y., Chen, L., Hydrogen storage of beryllium adsorbed on graphene doping with boron: first-principles calculations. Sol. State Commun. 152 (2012), 422–425.
20. [20] Park, H.L., Yi, S.C., Chung, Y.C., Hydrogen adsorption on Li metal in boron-substituted graphene: an ab-initio approach. Int. J. Hydrogen Energy 35 (2010), 3583–3587.
21. [21] Wang, F.D., Wang, F., Zhang, N.N., Li, Y.H., Tang, S.W., Sun, H., Chang, Y.F., Wang, R.S., High-capacity hydrogen storage of Na-decorated graphene with boron substitution: first-principles calculations. Chem. Phys. Lett. 555 (2013), 212–216.
22. [22] Tsivion, E., Long, J.R., Gordon, M.H., Hydrogen physisorption on metal-organic framework linkers and metalated linkers: a computational study of the factors that control binding strength. J. Am. Chem. Soc. 136 (2014), 17827–17835.
23. [23] Singh, A.K., Sandrzadeh, A., Yakobson, B.I., Metallacarboranes: towards promising hydrogen storage metal organic framework. J. Am. Chem. Soc. 132 (2010), 14126–14129.
24. 2 : an ab-initio random structure searching approach. Phys. Chem. Chem. Phys. 17 (2015), 11367–11374.
25. [25] Hoang, T.K.A., Webb, M.I., Mai, H.V., Hamaed, A., Walsby, C.J., Trudeau, M., Antonelli, D.M., Design and synthesis of vanadium hydrazide gels for Kubas-type hydrogen adsorption: a new class of hydrogen storage materials. J. Am. Chem. Soc. 132 (2010), 11792–11798.
26. [26] Hoang, T.K.A., Morris, L., Sun, J., Trudeauc, M.L., Antonelli, D.M., Titanium hydrazide gels for Kubas-type hydrogen storage. J. Mater. Chem. A 1 (2013), 1947–1951.
27. [27] Mai, H.V., Hoang, T.K.A., Hamaed, A., Trudeaub, M., Antonelli, D.M., Cyclopentadienyl chromium hydrazide gels for Kubas-type hydrogen storage. Chem. Commun. 46 (2010), 3206–3208.
28. 2 . Adv. Mater. 23 (2011), 4248–4253.
29. [29] Wang, X., Kajiyama, S., Iinuma, H., Hosono, E., Oro, S., Moriguchi, I., Okubo, M., Yamada, A., Pseudocapacitance of MXene nanosheets for high-power sodium-ion hybrid capacitors. Nature Commun., 6, 2015, 6544.
30. [30] Eames, C., Islam, M.S., Ion intercalation into two-dimensional transition-metal carbides: global screening for new high-capacity battery materials. J. Am. Chem. Soc. 136 (2014), 16270–16276.
31. [31] Hu, Q., Sun, D., Wu, Q., Wang, H., Wang, L., Liu, B., Zhou, A., He, J., MXene: a new family of promising hydrogen storage medium. J. Phys. Chem. A 117 (2013), 14253–14260.
32. 2 C: a reversible and high capacity hydrogen storage material predicted by first-principles calculations. Int. J. Hydrogen Energy 39 (2014), 10606–10612.
33. [33] Khazaei, M., Arai, M., Sasaki, T., Chung, C.Y., Venkataramanan, N.S., Estili, M., Sakka, Y., Kawazoe, Y., Novel electronic and magnetic properties of two-dimensional transition metal carbides and nitrides. Adv. Fun. Mater. 23 (2013), 2185–2192.
34. [34] Xie, Y., Naguib, M., Mochalin, V.N., Barsoum, M.W., Gogotsi, Y., Yu, X., Nam, K.W., Yang, X.Q., Kolesnikov, A.I., Kent, P.R.C., Role of surface structure on Li-ion energy storage capacity of two dimensional transition-metal carbides. J. Am. Chem. Soc. 136 (2014), 6385–6394.
35. [35] Segall, M.D., Lindan, P.J.D., Probert, M.J., Pickard, C.J., Hasnip, P.J., Clark, S.J., Payne, M.C., First-principles simulation: ideas, illustrations and the CASTEP code. J. Phys. Condens. Matter 14 (2002), 2717–2744.
36. [36] Perdew, J.P., Burke, K., Ernzerhof, M., Generalized gradient approximation made simple. Phys. Rev. Lett. 77 (1996), 3865–3868.
37. [37] Bhattacharya, S., Bhattacharya, A., Das, G.P., Anti-Kubas type interaction in hydrogen storage on a Li decorated BHNH sheet: a first-principles based study. J. Phys. Chem. C 116 (2012), 3840–3844.
38. [38] Ataca, C., Aktürk, E., Ciraci, S., Hydrogen storage of calcium atoms adsorbed on graphene: first-principles plane wave calculations. Phys. Rev. B, 79, 2009, 041406.