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Toward the design of interstitial nonmetals co-doping for Mg-based hydrides as hydrogen storage material

Published online by Cambridge University Press:  22 October 2018

Zhen Wu Open the ORCID record for Zhen Wu [Opens in a new window] ,
Luying Zhu ,
Fusheng Yang ,
Serge N. Nyamsi ,
Ekambaram Porpatham  and
Zaoxiao Zhang
Zhen Wu
Affiliation:
School of Chemical Engineering and Technology, Xi’an Jiaotong University, Xi’an 710049, People’s Republic of China
Luying Zhu
Affiliation:
School of Chemical Engineering and Technology, Xi’an Jiaotong University, Xi’an 710049, People’s Republic of China
Fusheng Yang
Affiliation:
School of Chemical Engineering and Technology, Xi’an Jiaotong University, Xi’an 710049, People’s Republic of China
Serge N. Nyamsi
Affiliation:
HySA Systems Competence Centre, South African Institute for Advanced Materials Chemistry (SAIAMC), University of the Western Cape, Bellville 7535, South Africa
Ekambaram Porpatham
Affiliation:
School of Mechanical Engineering, VIT University, Vellore 632014, India
Zaoxiao Zhang*
Affiliation:
State Key Laboratory of Multiphase Flow in Power Engineering, School of Chemical Engineering and Technology, Xi’an Jiaotong University, Xi’an 710049, People’s Republic of China
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

The strong interactions between Mg and Ni/NiH4 are attributed to harsh operating conditions and difficulties for H2 release, restricting the practical applications of the Mg-based hydrides. In this study, a new method of interstitial nonmetals co-doping was proposed to reduce the strong interactions. The calculation results showed that the method of interstitial nonmetals co-doping causes a more significant reduction in the thermal stability of Mg-based hydrides, as compared with the methods of either single transition metal or nonmetal doping. To determine the influence mechanism, a theoretical study was conducted based on the first-principles calculations. The computations demonstrated that the criss-cross action between B–Ni and N–Mg bonds weakens the bonding effects between Mg and Ni/NiH4. Besides, the mutual interactions between nonmetals and H atoms could weaken Ni–H bonding effects and stimulate the breaking of stable NiH4 clusters, thereby facilitating the release of H2 from the hydride.

Keywords

energy storagehydrogenationelectronic structure
Type
Article
Information
Journal of Materials Research , Volume 33 , Issue 23 , 14 December 2018 , pp. 4080 - 4091
Copyright
Copyright © Materials Research Society 2018 

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References

REFERENCES

He, T., Pachfule, P., Wu, H., Xu, Q., and Chen, P.: Hydrogen carriers. Nat. Rev. Mater. 1, 16059 (2016).CrossRefGoogle Scholar
Bai, Y., Pei, Z.W., Wu, F., Yang, J.H., and Wu, C.: Enhanced hydrogen generation by solid-state thermal decomposition of NaNH2–NaBH4 composite promoted with Mg–Co–B catalyst. J. Mater. Res. 32, 1203 (2017).CrossRefGoogle Scholar
He, B., Kuang, Y., and Chen, X.: Enhanced electrocatalytic hydrogen evolution activity of nickel foam by low-temperature-oxidation. J. Mater. Res. 33, 213 (2018).CrossRefGoogle Scholar
Alonso, J.A., Cabria, I., and López, M.J.: Simulation of hydrogen storage in porous carbons. J. Mater. Res. 28, 589 (2013).CrossRefGoogle Scholar
Pandey, P.C., Shukla, S., and Pandey, Y.: Mesoporous silica beads encapsulated with functionalized palladium nanocrystallites: Novel catalyst for selective hydrogen evolution. J. Mater. Res. 32, 3574 (2017).CrossRefGoogle Scholar
Gierlotka, W. and Lee, C.: Thermodynamic description of hydrogen storage materials Cr–Ti–Zr and Fe–Ti–Zr. J. Mater. Res. 32, 1386 (2017).CrossRefGoogle Scholar
Jia, Y., Sun, C., Shen, S., Jin, Z., Mao, S.S., and Yao, X.: Combination of nanosizing and interfacial effect: Future perspective for designing Mg-based nanomaterials for hydrogen storage. Renewable Sustainable Energy Rev. 44, 289 (2015).CrossRefGoogle Scholar
Tran, X.Q., McDonald, S.D., Gu, Q., Matsumura, S., and Nogita, K.: Effect of trace Na additions on the hydrogen absorption kinetics of Mg2Ni. J. Mater. Res. 31, 1316 (2016).CrossRefGoogle Scholar
Chen, Y., Huang, H., Fu, J., Guo, Q., Pan, F., Deng, S., Li, J., and Zhao, G.: The synthesis and hydrogen storage properties of Mg2Ni substituted with Cu, Co. J. Mater. Res. 24, 1311 (2009).CrossRefGoogle Scholar
Tan, Y., Zhu, Y., Yuan, J., and Li, L.: Improved hydrogen storage properties of Ti-doped Mg95Ni5 powder produced by hydriding combustion synthesis. J. Mater. Res. 30, 967 (2015).CrossRefGoogle Scholar
Reilly, J.J. and Wiswall, R.H.: Reaction of hydrogen with alloys of magnesium and nickel and the formation of Mg2NiH4. Inorg. Chem. 7, 2254 (1968).CrossRefGoogle Scholar
Wu, Z., Yang, F., Zhang, Z., and Bao, Z.: Magnesium based metal hydride reactor incorporating helical coil heat exchanger: Simulation study and optimal design. Appl. Energy 130, 712 (2014).CrossRefGoogle Scholar
Roy, A., Janotti, A., and Van, C.G.: Effect of transition-metal additives on hydrogen desorption kinetics of MgH2. Appl. Phys. Lett. 102, 033902 (2013).CrossRefGoogle Scholar
Shang, C.X., Bououdina, M., Song, Y., and Guo, Z.X.: Mechanical alloying and electronic simulation of MgH2 + M systems (M = Al, Ti, Fe, Ni, Cu, and Nb) for hydrogen storage. Int. J. Hydrogen Energy 29, 73 (2004).CrossRefGoogle Scholar
Zeng, Y., Fan, K., Li, X., Xu, B., Gao, X., and Meng, L.: First-principles studies of the structures and properties of Al- and Ag-substituted Mg2Ni alloys and their hydrides. Int. J. Hydrogen Energy 35, 10349 (2010).CrossRefGoogle Scholar
Zhang, J., Huang, Y.N., Mao, C., Peng, P., Shao, Y.M., and Zhou, D.W.: Ab initio calculations on energetics and electronic structures of cubic Mg3MNi2 (M = Al, Ti, Mn) hydrogen storage alloys. Int. J. Hydrogen Energy 36, 14477 (2011).CrossRefGoogle Scholar
Jiang, J., Zhang, S., Huang, S., Wang, P., and Tian, H.: Density functional theory studies of Yb-, Ca- and Sr-substituted Mg2NiH4 hydrides. Comput. Mater. Sci. 74, 55 (2013).CrossRefGoogle Scholar
Hou, X., Kou, H., Zhang, T., Hu, R., Li, J., and Xue, X.: First-principles studies on the structures and properties of Ti- and Zn-substituted Mg2Ni hydrogen storage alloys and their hydrides. Mater. Sci. Forum 743–744, 44 (2013).CrossRefGoogle Scholar
Zhang, M., Liang, Z., Yan, S., Gong, C., and Sun, G.: First-principles investigation on energies and electronic structures of Nb alloying Mg2Ni and its hydrides. Rare Met. Mater. Eng. 44, 386 (2015).Google Scholar
Li, Y., Sun, G., and Mi, Y.: The structures and properties of Y-substituted Mg2Ni alloys and their hydrides: A first-principles study. Am. J. Anal. Chem. 7, 67 (2016).CrossRefGoogle Scholar
Ding, H., Zhang, S., Zhang, Y., Huang, S., Wang, P., and Tian, H.: Effects of nonmetal element (B, C, and Si) additives in Mg2Ni hydrogen storage alloy: A first-principles study. Int. J. Hydrogen Energy 37, 6700 (2012).CrossRefGoogle Scholar
Wu, Z., Zhu, L., Yang, F., Jiang, Z., and Zhang, Z.: Influences of interstitial nitrogen with high electronegativity on structure and hydrogen storage properties of Mg-based metal hydride: A theoretical study. Int. J. Hydrogen Energy 41, 18550 (2016).CrossRefGoogle Scholar
Wu, Z., Zhu, L., Yang, F., Zhang, Z., and Jiang, Z.: First-principles insights into influencing mechanisms of metalloid B on Mg-based hydrides. J. Alloys Compd. 693, 979 (2017).CrossRefGoogle Scholar
Bhihi, M., Khatabi, M.E., Lakhal, M., Naji, S., Labrim, H., Benyoussef, A., Kenz, A.E., and Loulidi, M.: First principle study of hydrogen storage in doubly substituted Mg based hydrides. Int. J. Hydrogen Energy 40, 8356 (2015).CrossRefGoogle Scholar
Abdellaoui, M., Lakhal, M., Bhihi, M., Khatabi, M.E., Benyoussef, A., Kenz, A.E., and Loulidi, M.: First principle study of hydrogen storage in doubly substituted Mg based hydrides Mg5MH12 (M = B, Li) and Mg4BLiH12. Int. J. Hydrogen Energy 41, 20908 (2016).CrossRefGoogle Scholar
Mannepalli, V.R., Raghunathan, R., Ramadurai, R., David, A., and Prellier, W.: Local structural distortion and interrelated phonon mode studies in yttrium chromite. J. Mater. Res. 32, 1541 (2017).CrossRefGoogle Scholar
Kocak, B. and Ciftci, Y.O.: Determination of the basic physical properties of semiconductor chalcopyrite type MgSnT2 (T = P, As, Sb) from first-principles calculations. J. Mater. Res. 31, 1518 (2016).CrossRefGoogle Scholar
Alam, M.K., Saito, S., and Takaba, H.: Modeling of equilibrium conformation of Pt2Ru3 nanoparticles using the density functional theory and Monte Carlo simulations. J. Mater. Res. 32, 1573 (2017).CrossRefGoogle Scholar
Fan, X., Wang, S., Yang, X., and Ni, G.: Bonding characteristic and electronic property of TiCxN1−x(001)/TiC(001) interface: A first-principles study. J. Mater. Res. 33, 1650 (2018).CrossRefGoogle Scholar
Allred, A.: Electronegativity values from thermochemical data. J. Inorg. Nucl. Chem. 17, 215 (1961).CrossRefGoogle Scholar
Simičić, M.V., Zdujić, M., Dimitrijević, R., Nikolić-Bujanović, L., and Popović, N.H.: Hydrogen absorption and electrochemical properties of Mg2Ni-type alloys synthesized by mechanical alloying. J. Power Sources 158, 730 (2006).CrossRefGoogle Scholar
Zolliker, P., Yvon, K., Jorgensen, J.D., and Rotella, F.J.: Structural studies of the hydrogen storage material Mg2NiH4. 2. Monoclinic low-temperature structure. Inorg. Chem. 25, 3590 (1986).CrossRefGoogle Scholar
Bouaricha, S., Dodelet, J.P., Guay, D., Huot, J., Boily, S., and Schulz, R.: Effect of carbon-containing compounds on the hydriding behavior of nanocrystalline Mg2Ni. J. Alloys Compd. 307, 226 (2000).CrossRefGoogle Scholar
Segall, M.D., Lindan, P.J.D., Probert, M.J., Pickard, C.J., Hasnip, P.J., Clark, S.J., and Payne, M.C.: First-principles simulation: Ideas, illustrations and the CASTEP code. J. Phys.: Condens. Matter 14, 2717 (2002).Google Scholar
Delley, B.: From molecules to solids with the DMol3 approach. J. Chem. Phys. 113, 7756 (2000).CrossRefGoogle Scholar
Hohenberg, P. and Kohn, W.: Inhomogeneous electron gas. Phys. Rev. 136, 864 (1964).CrossRefGoogle Scholar
Kohn, W. and Sham, L.J.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, 1133 (1965).CrossRefGoogle Scholar
Perdew, J.P. and Wang, Y.: Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45, 13244 (1992).CrossRefGoogle ScholarPubMed
Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J., and Fiolhais, C.: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 48, 4978 (1993).CrossRefGoogle ScholarPubMed
Perdew, J.P. and Yue, W.: Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation. Phys. Rev. B 33, 8800 (1986).CrossRefGoogle ScholarPubMed
Herbst, J.F. and Hector, L.G. Jr.: Structural discrimination via density functional theory and lattice dynamics: Monoclinic Mg2NiH4. Phys. Rev. B 79, 897 (2009).CrossRefGoogle Scholar
Franscis, G.P. and Payne, M.C.: Finite basis set corrections to total energy pseudopotential calculations. J. Phys.: Condens. Matter 2, 4395 (1990).Google Scholar
Monkhorst, H.J. and Pack, J.D.: Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188 (1976).CrossRefGoogle Scholar
Karamertzanis, P.G. and Price, S.L.: Energy minimization of crystal structures containing flexible molecules. J. Chem. Theory Comput. 2, 1184 (2006).CrossRefGoogle Scholar
Huang, L.W., Elkedim, O., and Hamzaoui, R.: First principles investigation of the substitutional doping of Mn in Mg2Ni phase and the electronic structure of Mg3MnNi2 phase. J. Alloys Compd. 509, S328 (2011).CrossRefGoogle Scholar
Huang, L.W., Elkedim, O., Nowak, M., Chassagnon, R., and Jurczyk, M.: Mg2−xTixNi (x = 0, 0.5) alloys prepared by mechanical alloying for electrochemical hydrogen storage: Experiments and first-principles calculations. Int. J. Hydrogen Energy 37, 14248 (2012).CrossRefGoogle Scholar
Wu, Z., Yang, F., Bao, Z., Nyamsi, S.N., and Zhang, Z.: Improvement in hydrogen storage characteristics of Mg-based metal hydrides by doping nonmetals with high electronegativity: A first-principle study. Comput. Mater. Sci. 78, 83 (2013).CrossRefGoogle Scholar
Orchin, M., Macomber, R.S., Pinhas, A.R., and Wilson, R.M.: The Vocabulary and Concepts of Organic Chemistry, 2nd ed. (John Wiley & Sons, Inc., New York, 2005).CrossRefGoogle Scholar
Matar, S.F. and Galy, J.: Coherent view of crystal chemistry and ab initio analyses of Pb(II) and Bi(III) lone pair in square planar coordination. J. Prog. Solid State Chem. 43, 82 (2015).CrossRefGoogle Scholar
Lan, Z., Xiao, X., Su, X., Chen, J., and Guo, J.: Effect of doping with aluminium on the electronic structure and hydrogen storage properties of Mg2Ni alloy. Acta Phys.-Chim. Sin. 28, 1877 (2012).Google Scholar
Fan, X., Chen, B., Zhang, M., Li, D., Liu, Z., and Xiao, C.: First-principles calculations on bonding characteristic and electronic property of TiC(111)/TiN(111) interface. Mater. Des. 112, 282 (2016).CrossRefGoogle Scholar
Kang, X., Luo, J., Zhang, Q., and Wang, P.: Combined formation and decomposition of dual-metal amidoborane NaMg(NH2BH3)3 for high-performance hydrogen storage. Dalton Trans. 40, 3799 (2011).CrossRefGoogle ScholarPubMed
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