First-principles prediction of a ground state crystal structure of magnesium borohydride.
作者： V. Ozolins , E. H. Majzoub , C. Wolverton
DOI: 10.1103/PHYSREVLETT.100.135501
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摘要: Mg(BH(4))(2) contains a large amount of hydrogen by weight and volume, but its promise as candidate for storage is dependent on the currently unknown thermodynamics H2 release. Using first-principles density-functional theory calculations newly developed prototype electrostatic ground state search strategy, we predict new T=0 K with I4[over ]m2 symmetry, which 5 kJ/mol lower in energy than recently proposed P6(1) structure. The calculated H(2) release are within range required reversible storage.
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sci-hub.se 参考文章(23)
Roman Martoňák, Alessandro Laio, Michele Parrinello, Predicting crystal structures: the Parrinello-Rahman method revisited. Physical Review Letters. ,vol. 90, pp. 075503- 075503 ,(2003) , 10.1103/PHYSREVLETT.90.075503
G Kresse, J Hafner, Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements Journal of Physics: Condensed Matter. ,vol. 6, pp. 8245- 8257 ,(1994) , 10.1088/0953-8984/6/40/015
V. Ozolins, E.H. Majzoub, T.J. Udovic, Electronic structure and Rietveld refinement parameters of Ti-doped sodium alanates Journal of Alloys and Compounds. ,vol. 375, pp. 1- 10 ,(2004) , 10.1016/J.JALLCOM.2003.11.154
Ryszard J. Wawak, Jaroslaw Pillardy, Adam Liwo, Kenneth D. Gibson, Harold A. Scheraga, Diffusion Equation and Distance Scaling Methods of Global Optimization: Applications to Crystal Structure Prediction Journal of Physical Chemistry A. ,vol. 102, pp. 2904- 2918 ,(1998) , 10.1021/JP972424U
J. Crain, R. O. Piltz, G. J. Ackland, S. J. Clark, M. C. Payne, V. Milman, J. S. Lin, P. D. Hatton, Y. H. Nam, Tetrahedral structures and phase transitions in III-V semiconductors Physical Review B. ,vol. 50, pp. 8389- 8401 ,(1994) , 10.1103/PHYSREVB.50.8389
Jianjun Dong, Otto F. Sankey, Georg Kern, THEORETICAL STUDY OF THE VIBRATIONAL MODES AND THEIR PRESSURE DEPENDENCE IN THE PURE CLATHRATE-II SILICON FRAMEWORK Physical Review B. ,vol. 60, pp. 950- 958 ,(1999) , 10.1103/PHYSREVB.60.950
H-W Li, K Kikuchi, Y Nakamori, K Miwa, S Towata, S Orimo, None, Effects of ball milling and additives on dehydriding behaviors of well-crystallized Mg(BH4)2 Scripta Materialia. ,vol. 57, pp. 679- 682 ,(2007) , 10.1016/J.SCRIPTAMAT.2007.06.052
Frederick E. Pinkerton, Martin S. Meyer, Gregory P. Meisner, Michael P. Balogh, Improved hydrogen release from LiB0.33N0.67H2.67 with metal additives: Ni, Fe, and Zn Journal of Alloys and Compounds. ,vol. 433, pp. 282- 291 ,(2007) , 10.1016/J.JALLCOM.2006.06.108
C. Wolverton, V. Ozoliņš, M. Asta, Hydrogen in aluminum: First-principles calculations of structure and thermodynamics Physical Review B. ,vol. 69, pp. 144109- ,(2004) , 10.1103/PHYSREVB.69.144109
L. G. Hector, J. F. Herbst, W. Wolf, P. Saxe, G. Kresse, Ab Initio thermodynamic and elastic properties of alkaline-earth metals and their hydrides Physical Review B. ,vol. 76, pp. 014121- ,(2007) , 10.1103/PHYSREVB.76.014121