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References
- Anonim, 2007. Hydrogen Storage Materials. Mater. Matters 2, 3–7.
- Ashcroft, N.W., Mermin, N.D., 1976. Solid state physics. Harcourt College Publishers, New York; London.
- Atkins, P.W., 2006. Atkins’ Physical chemistry, 8th ed. ed. Oxford University Press, Oxford ; New York.
- Baitalow, F., Baumann, J., Wolf, G., Jaenicke-Rößler, K., Leitner, G., 2002. Thermal decomposition of B–N–H compounds investigated by using combined thermoanalytical methods. Thermochim. Acta 391, 159–168. doi:10.1016/S0040-6031(02)00173-9
- Blöchl, P.E., 1994. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979. doi:10.1103/PhysRevB.50.17953
- Chen, X., Yu, X., 2012. Electronic Structure and Initial Dehydrogenation Mechanism of M(BH4)2•2NH3 (M = Mg, Ca, and Zn): A First-Principles Investigation. J. Phys. Chem. C 116, 11900–11906. doi:10.1021/jp301986k
- Chua, Y.S., Wu, G., Xiong, Z., He, T., Chen, P., 2009. Calcium Amidoborane Ammoniate—Synthesis, Structure, and Hydrogen Storage Properties. Chem. Mater. 21, 4899–4904. doi:10.1021/cm9020222
- Chu, H., Wu, G., Xiong, Z., Guo, J., He, T., Chen, P., 2010. Structure and Hydrogen Storage Properties of Calcium Borohydride Diammoniate. Chem. Mater. 22, 6021–6028. doi:10.1021/cm1023234
- Custelcean, R., Jackson, J.E., 2001. Dihydrogen Bonding: Structures, Energetics, and Dynamics. Chem. Rev. 101, 1963–1980. doi:10.1021/cr000021b
- Frueh, S., Kellett, R., Mallery, C., Molter, T., Willis, W.S., King’ondu, C., Suib, S.L., 2011. Pyrolytic Decomposition of Ammonia Borane to Boron Nitride. Inorg. Chem. 50, 783–792. doi:10.1021/ic101020k
- Gonze, X., Amadon, B., Anglade, P.-M., Beuken, J.-M., Bottin, F., Boulanger, P., Bruneval, F., Caliste, D., Caracas, R., Côté, M., Deutsch, T., Genovese, L., Ghosez, P., Giantomassi, M., Goedecker, S., Hamann, D.R., Hermet, P., Jollet, F., Jomard, G., Leroux, S., Mancini, M., Mazevet, S., Oliveira, M.J.T., Onida, G., Pouillon, Y., Rangel, T., Rignanese, G.-M., Sangalli, D., Shaltaf, R., Torrent, M., Verstraete, M.J., Zerah, G., Zwanziger, J.W., 2009. ABINIT: First-principles approach to material and nanosystem properties. Comput. Phys. Commun. 180, 2582–2615. doi:10.1016/j.cpc.2009.07.007
- Hohenberg, P., Kohn, W., 1964. Inhomogeneous Electron Gas. Phys. Rev. 136, B864–B871. doi:10.1103/PhysRev.136.B864
- Holzwarth, N.A.W., Tackett, A.R., Matthews, G.E., 2001. A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions. Comput. Phys. Commun. 135, 329–347. doi:10.1016/S0010-4655(00)00244-7
- Irani, R.S., 2002. Hydrogen storage: high-pressure gas contaiment 27, 680–684.
- Kohn, W., Sham, L.J., 1965. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 140, A1133–A1138. doi:10.1103/PhysRev.140.A1133
- Leach, A.R., 2001. Molecular modelling: principles and applications. Prentice Hall, Harlow [etc.].
- Majzoub, E.H., Rönnebro, E., 2009. Crystal Structures of Calcium Borohydride: Theory and Experiment. J. Phys. Chem. C 113, 3352–3358. doi:10.1021/jp8064322
- Momma, K., Izumi, F., 2011. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr. 44, 1272–1276. doi:10.1107/S0021889811038970
- Perdew, J.P., Burke, K., Ernzerhof, M., 1996. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865–3868. doi:10.1103/PhysRevLett.77.3865
- Senker, J., Jacobs, H., Müller, M., Press, W., Müller, P., Mayer, H.M., Ibberson, R.M., 1998. Reorientational Dynamics of Amide Ions in Isotypic Phases of Strontium and Calcium Amide. 1. Neutron Diffraction Experiments. J. Phys. Chem. B 102, 931–940. doi:10.1021/jp972907y
- Soloveichik, G., Her, J.-H., Stephens, P.W., Gao, Y., Rijssenbeek, J., Andrus, M., Zhao, J.-C., 2008. Ammine Magnesium Borohydride Complex as a New Material for Hydrogen Storage: Structure and Properties of Mg(BH4)2•2NH3. Inorg. Chem. 47, 4290–4298. doi:10.1021/ic7023633
- Wells, A.F., 1984. Structural inorganic chemistry, 5th ed. ed. Clarendon Press ; Oxford University Press, Oxford [Oxfordshire] : New York.
- Yuan, P.-F., Wang, F., Sun, Q., Jia, Y., Guo, Z.-X., 2012. Structural, energetic and thermodynamic analyses of Ca(BH4)2•2NH3 from first principles calculations. J. Solid State Chem. 185, 206–212. doi:10.1016/j.jssc.2011.11.009
- Zhang, G., Yang, J., Fu, H., Zheng, J., Li, Y., Li, X., 2012. Structural and electronic properties of the hydrogen storage compound Ca(BH4)2•2NH3 from first-principles. Comput. Mater. Sci. 54, 345–349. doi:10.1016/j.commatsci.2011.10.037
References
Anonim, 2007. Hydrogen Storage Materials. Mater. Matters 2, 3–7.
Ashcroft, N.W., Mermin, N.D., 1976. Solid state physics. Harcourt College Publishers, New York; London.
Atkins, P.W., 2006. Atkins’ Physical chemistry, 8th ed. ed. Oxford University Press, Oxford ; New York.
Baitalow, F., Baumann, J., Wolf, G., Jaenicke-Rößler, K., Leitner, G., 2002. Thermal decomposition of B–N–H compounds investigated by using combined thermoanalytical methods. Thermochim. Acta 391, 159–168. doi:10.1016/S0040-6031(02)00173-9
Blöchl, P.E., 1994. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979. doi:10.1103/PhysRevB.50.17953
Chen, X., Yu, X., 2012. Electronic Structure and Initial Dehydrogenation Mechanism of M(BH4)2•2NH3 (M = Mg, Ca, and Zn): A First-Principles Investigation. J. Phys. Chem. C 116, 11900–11906. doi:10.1021/jp301986k
Chua, Y.S., Wu, G., Xiong, Z., He, T., Chen, P., 2009. Calcium Amidoborane Ammoniate—Synthesis, Structure, and Hydrogen Storage Properties. Chem. Mater. 21, 4899–4904. doi:10.1021/cm9020222
Chu, H., Wu, G., Xiong, Z., Guo, J., He, T., Chen, P., 2010. Structure and Hydrogen Storage Properties of Calcium Borohydride Diammoniate. Chem. Mater. 22, 6021–6028. doi:10.1021/cm1023234
Custelcean, R., Jackson, J.E., 2001. Dihydrogen Bonding: Structures, Energetics, and Dynamics. Chem. Rev. 101, 1963–1980. doi:10.1021/cr000021b
Frueh, S., Kellett, R., Mallery, C., Molter, T., Willis, W.S., King’ondu, C., Suib, S.L., 2011. Pyrolytic Decomposition of Ammonia Borane to Boron Nitride. Inorg. Chem. 50, 783–792. doi:10.1021/ic101020k
Gonze, X., Amadon, B., Anglade, P.-M., Beuken, J.-M., Bottin, F., Boulanger, P., Bruneval, F., Caliste, D., Caracas, R., Côté, M., Deutsch, T., Genovese, L., Ghosez, P., Giantomassi, M., Goedecker, S., Hamann, D.R., Hermet, P., Jollet, F., Jomard, G., Leroux, S., Mancini, M., Mazevet, S., Oliveira, M.J.T., Onida, G., Pouillon, Y., Rangel, T., Rignanese, G.-M., Sangalli, D., Shaltaf, R., Torrent, M., Verstraete, M.J., Zerah, G., Zwanziger, J.W., 2009. ABINIT: First-principles approach to material and nanosystem properties. Comput. Phys. Commun. 180, 2582–2615. doi:10.1016/j.cpc.2009.07.007
Hohenberg, P., Kohn, W., 1964. Inhomogeneous Electron Gas. Phys. Rev. 136, B864–B871. doi:10.1103/PhysRev.136.B864
Holzwarth, N.A.W., Tackett, A.R., Matthews, G.E., 2001. A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions. Comput. Phys. Commun. 135, 329–347. doi:10.1016/S0010-4655(00)00244-7
Irani, R.S., 2002. Hydrogen storage: high-pressure gas contaiment 27, 680–684.
Kohn, W., Sham, L.J., 1965. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 140, A1133–A1138. doi:10.1103/PhysRev.140.A1133
Leach, A.R., 2001. Molecular modelling: principles and applications. Prentice Hall, Harlow [etc.].
Majzoub, E.H., Rönnebro, E., 2009. Crystal Structures of Calcium Borohydride: Theory and Experiment. J. Phys. Chem. C 113, 3352–3358. doi:10.1021/jp8064322
Momma, K., Izumi, F., 2011. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr. 44, 1272–1276. doi:10.1107/S0021889811038970
Perdew, J.P., Burke, K., Ernzerhof, M., 1996. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865–3868. doi:10.1103/PhysRevLett.77.3865
Senker, J., Jacobs, H., Müller, M., Press, W., Müller, P., Mayer, H.M., Ibberson, R.M., 1998. Reorientational Dynamics of Amide Ions in Isotypic Phases of Strontium and Calcium Amide. 1. Neutron Diffraction Experiments. J. Phys. Chem. B 102, 931–940. doi:10.1021/jp972907y
Soloveichik, G., Her, J.-H., Stephens, P.W., Gao, Y., Rijssenbeek, J., Andrus, M., Zhao, J.-C., 2008. Ammine Magnesium Borohydride Complex as a New Material for Hydrogen Storage: Structure and Properties of Mg(BH4)2•2NH3. Inorg. Chem. 47, 4290–4298. doi:10.1021/ic7023633
Wells, A.F., 1984. Structural inorganic chemistry, 5th ed. ed. Clarendon Press ; Oxford University Press, Oxford [Oxfordshire] : New York.
Yuan, P.-F., Wang, F., Sun, Q., Jia, Y., Guo, Z.-X., 2012. Structural, energetic and thermodynamic analyses of Ca(BH4)2•2NH3 from first principles calculations. J. Solid State Chem. 185, 206–212. doi:10.1016/j.jssc.2011.11.009
Zhang, G., Yang, J., Fu, H., Zheng, J., Li, Y., Li, X., 2012. Structural and electronic properties of the hydrogen storage compound Ca(BH4)2•2NH3 from first-principles. Comput. Mater. Sci. 54, 345–349. doi:10.1016/j.commatsci.2011.10.037