publication . Doctoral thesis . 2013

Atomistic Modelling of Materials for Clean Energy Applications : hydrogen generation, hydrogen storage, and Li-ion battery

Qian, Zhao;
Open Access English
  • Published: 01 Jan 2013
  • Publisher: KTH, Tillämpad materialfysik
  • Country: Sweden
In this thesis, a number of clean-energy materials for hydrogen generation, hydrogen storage, and Li-ion battery energy storage applications have been investigated through state-of-the-art density functional theory. As an alternative fuel, hydrogen has been regarded as one of the promising clean energies with the advantage of abundance (generated through water splitting) and pollution-free emission if used in fuel cell systems. However, some key problems such as finding efficient ways to produce and store hydrogen have been hindering the realization of the hydrogen economy. Here from the scientific perspective, various materials including the nanostructures and ...
free text keywords: Renewable energy, Materials science, Hydrogen production, Hydrogen storage, Li-ion battery, Density functional theory
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18 references, page 1 of 2

Ⅰ. Z. Qian, B. Pathak, J. Nisar, and R. Ahuja. Oxygen- and nitrogen-chemisorbed carbon nanostructures for Z-scheme photocatalysis applications. Journal of anoparticle Research 2012, 14: 895.

Araújo, A. Blomqvist, B. Johansson, O. N. Srivastava, and R. Ahuja. Excellent catalytic effects of graphene nanofibers on hydrogen release of sodium alanate. The Journal of Physical Chemistry C 2012, 116: 10861.

Ⅲ. Z. Qian, S. Li, B. Pathak, C. M. Araújo, R. Ahuja, and P. Jena. C60-mediated hydrogen desorption in Li-N-H systems. anotechnology 2012, 23: 485406.

Ⅳ. Z. Qian, B. Pathak, and R. Ahuja. Energetic and structural analysis of N2H4BH3 inorganic solid and its modified material for hydrogen storage. International Journal of Hydrogen Energy 2013, 38: 6718.

Ⅴ. Z. Qian, A. De Sarkar, T. A. Maark, X. Jiang, M. D. Deshpande, M. Bououdina, and R. Ahuja. Pure and Li-doped NiTiH: potential anode materials for Li-ion rechargeable batteries. Applied Physics Letters 2013, 103: 033902.

Ⅵ. Z. Qian, X. Jiang, A. De Sarkar, T. A. Maark, M. D. Deshpande, M. Bououdina, B. Johansson, and R. Ahuja. Screening study of light-metal and transition-metal-doped NiTiH hydrides as Li-ion battery anode materials. Submitted 2013.

[1] Huot J., Ravnsbaek D. B., Zhang J., Cuevas F., Latroche M., Jensen T. R.

Mechanochemical synthesis of hydrogen storage materials. Progress in Materials Science 58: 30-75 (2013).

[2] Dornheim M., Eigen N., Barkhordarian G., Klassen T., Bormann R. Tailoring hydrogen storage materials towards application. Advanced Engineering Materials 8: 377-385 (2006). [OpenAIRE]

[3] Crabtree G. W., Dresselhaus M. S. The hydrogen fuel alternative. MRS Bulletin 33: 421-428 (2008).

[4] Lusk M. T., Mattsson A. E. High-performance computing for materials design to advance energy science. MRS Bulletin 36: 169-174 (2011). [OpenAIRE]

[5] Hohenberg P., Kohn W. Inhomogeneous electron gas. Physical Review 136: B864 (1964).

[6] Kohn W., Sham L. J. Self-consistent equations including exchange and correlation effects. Physical Review 140: A1133 (1965).

[7] Perdew J. P., Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Physical Review B 45: 13244-13249 (1992).

[8] Perdew J. P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Physical Review Letters 77: 3865-3868 (1996).

18 references, page 1 of 2
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