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.
Similar content being viewed by others
References
T. He, P. Pachfule, H. Wu, Q. Xu, and P. Chen: Hydrogen carriers. Nat. Rev. Mater. 1, 16059 (2016).
Y. Bai, Z.W. Pei, F. Wu, J.H. Yang, and C. Wu: Enhanced hydrogen generation by solid-state thermal decomposition of NaNH2–NaBH4 composite promoted with Mg–Co–B catalyst. J. Mater. Res. 32, 1203 (2017).
B. He, Y. Kuang, and X. Chen: Enhanced electrocatalytic hydrogen evolution activity of nickel foam by low-temperature-oxidation. J. Mater. Res. 33, 213 (2018).
J.A. Alonso, I. Cabria, and M.J. López: Simulation of hydrogen storage in porous carbons. J. Mater. Res. 28, 589 (2013).
P.C. Pandey, S. Shukla, and Y. Pandey: Mesoporous silica beads encapsulated with functionalized palladium nanocrystallites: Novel catalyst for selective hydrogen evolution. J. Mater. Res. 32, 3574 (2017).
W. Gierlotka and C. Lee: Thermodynamic description of hydrogen storage materials Cr–Ti–Zr and Fe–Ti–Zr. J. Mater. Res. 32, 1386 (2017).
Y. Jia, C. Sun, S. Shen, Z. Jin, S.S. Mao, and X. Yao: Combination of nanosizing and interfacial effect: Future perspective for designing Mg-based nanomaterials for hydrogen storage. Renewable Sustainable Energy Rev. 44, 289 (2015).
X.Q. Tran, S.D. McDonald, Q. Gu, S. Matsumura, and K. Nogita: Effect of trace Na additions on the hydrogen absorption kinetics of Mg2Ni. J. Mater. Res. 31, 1316 (2016).
Y. Chen, H. Huang, J. Fu, Q. Guo, F. Pan, S. Deng, J. Li, and G. Zhao: The synthesis and hydrogen storage properties of Mg2Ni substituted with Cu, Co. J. Mater. Res. 24, 1311 (2009).
Y. Tan, Y. Zhu, J. Yuan, and L. Li: Improved hydrogen storage properties of Ti-doped Mg95Ni5 powder produced by hydriding combustion synthesis. J. Mater. Res. 30, 967 (2015).
J.J. Reilly and R.H. Wiswall: Reaction of hydrogen with alloys of magnesium and nickel and the formation of Mg2NiH4. Inorg. Chem. 7, 2254 (1968).
Z. Wu, F. Yang, Z. Zhang, and Z. Bao: Magnesium based metal hydride reactor incorporating helical coil heat exchanger: Simulation study and optimal design. Appl. Energy 130, 712 (2014).
A. Roy, A. Janotti, and C.G. Van: Effect of transition-metal additives on hydrogen desorption kinetics of MgH2. Appl. Phys. Lett. 102, 033902 (2013).
C.X. Shang, M. Bououdina, Y. Song, and Z.X. Guo: 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).
Y. Zeng, K. Fan, X. Li, B. Xu, X. Gao, and L. Meng: 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).
J. Zhang, Y.N. Huang, C. Mao, P. Peng, Y.M. Shao, and D.W. Zhou: 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).
J. Jiang, S. Zhang, S. Huang, P. Wang, and H. Tian: Density functional theory studies of Yb-, Ca- and Sr-substituted Mg2NiH4 hydrides. Comput. Mater. Sci. 74, 55 (2013).
X. Hou, H. Kou, T. Zhang, R. Hu, J. Li, and X. Xue: 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).
M. Zhang, Z. Liang, S. Yan, C. Gong, and G. Sun: First-principles investigation on energies and electronic structures of Nb alloying Mg2Ni and its hydrides. Rare Met. Mater. Eng. 44, 386 (2015).
Y. Li, G. Sun, and Y. Mi: The structures and properties of Y-substituted Mg2Ni alloys and their hydrides: A first-principles study. Am. J. Anal. Chem. 7, 67 (2016).
H. Ding, S. Zhang, Y. Zhang, S. Huang, P. Wang, and H. Tian: 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).
Z. Wu, L. Zhu, F. Yang, Z. Jiang, and Z. Zhang: 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).
Z. Wu, L. Zhu, F. Yang, Z. Zhang, and Z. Jiang: First-principles insights into influencing mechanisms of metalloid B on Mg-based hydrides. J. Alloys Compd. 693, 979 (2017).
M. Bhihi, M.E. Khatabi, M. Lakhal, S. Naji, H. Labrim, A. Benyoussef, A.E. Kenz, and M. Loulidi: First principle study of hydrogen storage in doubly substituted Mg based hydrides. Int. J. Hydrogen Energy 40, 8356 (2015).
M. Abdellaoui, M. Lakhal, M. Bhihi, M.E. Khatabi, A. Benyoussef, A.E. Kenz, and M. Loulidi: 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).
V.R. Mannepalli, R. Raghunathan, R. Ramadurai, A. David, and W. Prellier: Local structural distortion and interrelated phonon mode studies in yttrium chromite. J. Mater. Res. 32, 1541 (2017).
B. Kocak and Y.O. Ciftci: 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).
M.K. Alam, S. Saito, and H. Takaba: Modeling of equilibrium conformation of Pt2Ru3 nanoparticles using the density functional theory and Monte Carlo simulations. J. Mater. Res. 32, 1573 (2017).
X. Fan, S. Wang, X. Yang, and G. Ni: Bonding characteristic and electronic property of TiCxN1−x(001)/TiC(001) interface: A first-principles study. J. Mater. Res. 33, 1650 (2018).
A. Allred: Electronegativity values from thermochemical data. J. Inorg. Nucl. Chem. 17, 215 (1961).
M.V. Simičić, M. Zdujić, R. Dimitrijević, L. Nikolić-Bujanović, and N.H. Popović: Hydrogen absorption and electrochemical properties of Mg2Ni-type alloys synthesized by mechanical alloying. J. Power Sources 158, 730 (2006).
P. Zolliker, K. Yvon, J.D. Jorgensen, and F.J. Rotella: Structural studies of the hydrogen storage material Mg2NiH4. 2. Monoclinic low-temperature structure. Inorg. Chem. 25, 3590 (1986).
S. Bouaricha, J.P. Dodelet, D. Guay, J. Huot, S. Boily, and R. Schulz: Effect of carbon-containing compounds on the hydriding behavior of nanocrystalline Mg2Ni. J. Alloys Compd. 307, 226 (2000).
M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, and M.C. Payne: First-principles simulation: Ideas, illustrations and the CASTEP code. J. Phys.: Condens. Matter 14, 2717 (2002).
B. Delley: From molecules to solids with the DMol3 approach. J. Chem. Phys. 113, 7756 (2000).
P. Hohenberg and W. Kohn: Inhomogeneous electron gas. Phys. Rev. 136, 864 (1964).
W. Kohn and L.J. Sham: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, 1133 (1965).
J.P. Perdew and Y. Wang: Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45, 13244 (1992).
J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 48, 4978 (1993).
J.P. Perdew and W. Yue: Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation. Phys. Rev. B 33, 8800 (1986).
J.F. Herbst and L.G. Hector, Jr.: Structural discrimination via density functional theory and lattice dynamics: Monoclinic Mg2NiH4. Phys. Rev. B 79, 897 (2009).
G.P. Franscis and M.C. Payne: Finite basis set corrections to total energy pseudopotential calculations. J. Phys.: Condens. Matter 2, 4395 (1990).
H.J. Monkhorst and J.D. Pack: Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188 (1976).
P.G. Karamertzanis and S.L. Price: Energy minimization of crystal structures containing flexible molecules. J. Chem. Theory Comput. 2, 1184 (2006).
L.W. Huang, O. Elkedim, and R. Hamzaoui: 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).
L.W. Huang, O. Elkedim, M. Nowak, R. Chassagnon, and M. Jurczyk: 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).
Z. Wu, F. Yang, Z. Bao, S.N. Nyamsi, and Z. Zhang: 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).
M. Orchin, R.S. Macomber, A.R. Pinhas, and R.M. Wilson: The Vocabulary and Concepts of Organic Chemistry, 2nd ed. (John Wiley & Sons, Inc., New York, 2005).
S.F. Matar and J. Galy: 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).
Z. Lan, X. Xiao, X. Su, J. Chen, and J. Guo: Effect of doping with aluminium on the electronic structure and hydrogen storage properties of Mg2Ni alloy. Acta Phys.-Chim. Sin. 28, 1877 (2012).
X. Fan, B. Chen, M. Zhang, D. Li, Z. Liu, and C. Xiao: First-principles calculations on bonding characteristic and electronic property of TiC(111)/TiN(111) interface. Mater. Des. 112, 282 (2016).
X. Kang, J. Luo, Q. Zhang, and P. Wang: Combined formation and decomposition of dual-metal amidoborane NaMg(NH2BH3)3 for high-performance hydrogen storage. Dalton Trans. 40, 3799 (2011).
ACKNOWLEDGMENTS
This work was financially supported by the National Natural Science Foundation of China (Nos. 51506174 and 21736008) and the Natural Science Foundation of Shaanxi Province (No. 2017JQ5059). The authors acknowledge Prof. Y.H. Chen from School of Electrical Engineering, Xi’an Jiaotong University for providing molecular simulation system and computational resources.
Author information
Authors and Affiliations
Corresponding author
Supplementary Material
Rights and permissions
About this article
Cite this article
Wu, Z., Zhu, L., Yang, F. et al. Toward the design of interstitial nonmetals co-doping for Mg-based hydrides as hydrogen storage material. Journal of Materials Research 33, 4080–4091 (2018). https://doi.org/10.1557/jmr.2018.353
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1557/jmr.2018.353