First principles study on the improved dehydrogenating properties of MgH2 systems with metal fluorides

• Autorzy: Zhou D. W. , Liu J. S. , Xu S. H. , Chen G. Y.
• Języki publikacji: EN

Abstrakty

EN

Energies and electronic structures of MgH2 systems were determined from the first principles calculations to explain the improving of their dehydrogenating properties by addition of metal fluorides as catalysts. These calculations show that a Mg vacancy can improve the thermodynamics of MgH2 systems and Mg atom replaced for Fe, Ti, Zr, V, Ni, Nb, Cr, Cu is energetically more favourable than formation of Mg vacancies at lower temperatures. Calculations of density of states (DOS) provide a particularly good explanation for a close agreement between the experimental results and theoretical predictions for improvements to the dehydrogenation kinetics of MgH2 systems for NiF2, NbF5, ZrF4 used as the catalysts.

Słowa kluczowe

EN

MgH2; density functional theory; dehydrogenating properties

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2010
• Tom: Vol. 28, No. 1
• Strony: 229--243
• Opis fizyczny: Bibliogr. 24 poz.

Twórcy

autor

Zhou D. W.

autor

Liu J. S.

autor

Xu S. H.

autor

Chen G. Y.

• State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body Hunan University Changsha 410082 P.R. China

Bibliografia

• [1] ZALUSKA A., ZALUSKI L., STRÖM-OLSEN J.O., J. Alloys Compd., 288 (1999), 217.
• [2] JURCZYK M., SMARDZ L., OKONSKA I., JANKOWSKA E., NOWAK M., SMARDZ K., Int. J. Hydrogen. En.,33 (2008), 374.
• [3] SHANG C., X BOUOUDINA M., SONG Y., GUO Z., Int. J. Hydrogen. En., 29 (2004), 73.
• [4] HUOT J., HAYAKAWA H., AKIBA E., J. Alloys Compd., 248 (1997), 164.
• [5] GENNARI F.C., CASTRO F.J., URRETAVIZCAYA G., MEYER G., J. Alloys Compd., 334 (2002), 277.
• [6] LIANG G., HUOT J., BOILY S., VAN NESTE A., SCHULZ R., J. Alloys Compd., 297 (2000), 261.
• [7] MANDAL P., DUTTA K., RAMAKISHNA K., SAPRU K., SRIVASTAVA O.N., J. Alloys Compd., 184 (1992), 1.Dehydrogenating properties of MgH2 systems with metal fluorides 243
• [8] WANG P., WANG A.M., DING B.Z., HU Z.Q., J Alloys Compd., 334 (2002), 243.
• [9] PELLETIER J.F., HUOT J., SUTTON M., SCHULZ R., SANDY A.R., LURIO L.B., MOCHRIE S.G.J., Phys.Rev. B., 63 (2001), 052103.
• [10] JIN S.A., SHIM J.H., CHO Y.W., YI K.W., J. Power Sources, 172 (2007), 859.
• [11] SONG Y., GUO Z., YANG R., Phys. Rev. B., 69 (2004), 094205.
• [12] LI S., JENA P., AHUJA R., Phys. Rev. B., 74 (2006), 132106.
• [13] ZHOU D.W., ZHANG J., LIU J.S., PENG P., Chin. Nonferr. Metal., 18 (2008), 2233.
• [14] ZHOU D.W., PENG P., LIU J.S., Sci. China Ser. E., 49 (2006), 129.
• [15] ZHOU D.W., LIU J.S., PENG P., Sci. China Ser. E., 51 (2008), 979.
• [16] PERDEW J.P, BURKE K., ERNZERHOF M., Phys. Rev. Lett., 77 (1996), 3865.
• [17] PACK J.D., Phys. Rev. B., 16 (1977), 1748.
• [18] DELLY B., J. Chem. Phys., 94 (1991), 7245.
• [19] KITTEL C., Introduction to Solid State Physics, Wiley, New York, 1986.
• [20] HOU Z.F., J. Power Sources, 159 (2006), 111.
• [21] FUKAI Y., The Metal–Hydrogen System, Springer, Berlin, 1993.
• [22] MEDVEDEVA M.I., GORNOSTYREV Y.N., NOVIKOV D.L., MRYASOV O.N., FREEMAN A.J., Acta. Mater.,46 (1998), 3433.
• [23] SAHU B.R., Mater. Sci. Eng. B., 49 (1997), 74.
• [24] BOGDANOVÍC B., BOHMHAMMEL K., CHRIST B., REISER A., SCHLICHITE K., J. Alloys Compd., 282(1999), 84.