[1] ZHANG Y H, ZHANG P J, YUAN Z M, et al. An investigation on electrochemical hydrogen storage performances of Mg-Y-Ni alloys prepared by mechanical milling[J].Journal of Rare Earths, 2015, 33(8):874-883. [2] GAO Jinliang, YUAN Zeming, SHANG Hongwei, et al. Research progress on storage technology and stored energy application of hydrogen[J]. Metallic Functional Material, 2016, 23(1):1-11. [3] WANG Q, DANG W Q, DU R, et al. First-principles study of dehydrogenation characteristics of LiAIH4 with dopant Fe[J]. Chinese J Comput Phys, 2012, 29(02):297-302. [4] YU H, BENNICI S, AUROUX A. Hydrogen storage and release:Kinetic and thermodynamic studies of MgH2 activated by transition metal nanoparticles[J]. International Journal of Hydrogen Energy, 2014, 39(22):11633-11641. [5] LA Ming, CHEN Changdong, CHENG Hao. Effects of Sc on the hydrogenation/dehydrogenation kinetics of Mg-based hydrogen storage material[J]. Chinese Rare Earths, 2016, 37(3):90-95. [6] ZHANG Jian, ZHU Pu, MAO Cong, et al. Influence and micro-mechanism of carbon materials doping on dehydrogenation properties of magnesium based hydride[J]. Chinese Journal of Nonferrous Metals, 2015, 25(9):2464-2470. [7] JIN S A, SHIM J H, CHO Y W, et al. Dehydrogenation and hydrogenation characteristics of MgH2 with transition metal fluorides[J]. J Power Sources, 2007,172(2):859-862. [8] ISMAIL M. Influence of different amounts of FeCl3 on decomposition and hydrogen sorption kinetics of MgH2[J].International Journal of Hydrogen Energy, 2014, 39(6):2567-2574. [9] ISMAIL M. Effect of LaCl3 addition on the hydrogen storage properties of MgH2[J]. Energy,2015, 79(1):177-182. [10] HUSSAIN T, MAARK T A, PATHAK B, et al. Improvement in the hydrogen desorption from MgH2 upon transition metals doping:A hybrid density functional calculations[J].AIP Advances,2013,3(10):102117. [11] ZHANG Jian, HUANG Yani, MAO Cong, et al. Influence and micro-mechanism of carbon materials doping on dehydrogenation properties of magnesium based hydride[J]. Acta Chimica Sinica,2010,68(20):2077-2085. [12] YUAN Jiang, ZHOU Dianwu, WEI Hongwei. First-principles investigation of TiF3 solution hydrogen thermodynamic effects on MgH2[J]. Chinese Journal of Nonferrous Metals,2016,26(7):1480-1486. [13] AIMATROUK H S, CHIHAIA V. Theoretical study on the effects of the magnesium hydride doping with cobalt and nickel on the hydrogen release[J]. International Journal of Hydrogen Energy, 2015, 40(15):5319-5325. [14] GERMAN E, GEBAUE R. Improvement of hydrogen vacancy diffusion kinetics in MgH2 by niobium-and zirconium-doping for hydrogen storage applications[J]. J Phys Chem C,2016,120(9):4806-4812. [15] SUN G L, LI Y Y, ZHAO X X, et al. First-principles investigation of energetics and electronic structures of Ni and Sc co-doped MgH2[J]. American Journal of Analytical Chemistry, 2016, 7(1):34-42. [16] LINDAN P.J.D.First-principles simulation:Ideas, illustrations and the CASTEP code[J].Journal of Physics:Condensed Matter[J].2002, 14(11):2717-2744. [17] MARLO M, MILMAN V.Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functionals[J].Physical Review, Series B,2000,62(4):2899-2907. [18] VANDERBILT D.Soft self-consistent pseudopotentials in a generalized eigenvalue formalism[J].Physical Review B:Condensed Matter,1990,41(11):7892-7895. [19] HAMMER B, HANSEN L B, NORKOV J K. Improved adsorption energetics within density functional theory using revised Perdew Burke Ernzerh of functionals[J]. Physical Review B,1999,59(11):7413-7421. |