Study of Hydrogen Adsorption on FeTi and Single-Walled Carbon Nan tube (SWCN) Using Molecular Dynamic Simulation

Subject Areas : environmental management

Reza Alizadeh ¹ , Parvin Nasiri ²

1 - Assistant Professor, Khatam- ol- Anbia Industrial University, Faculty of Environment
2 - Professor, Faculty of Health, Tehran Medical University

Received: 2009-06-20 Accepted : 2009-11-23 Published : 2014-02-20

Keywords: Hydrogen storage, SWNT, Adsorption, Isotherm, Simulation, Molecular Dynamic,

Abstract :

Finding a new method for storage of huge amount of hydrogen gas with the proper safety manners forusing in vehicles and other equipments has attracted the environmental and energy researching centersattention. In this research by using molecular dynamics simulation the adsorption isotherms ofmolecular hydrogen on FeTi nano particles system and Single-Walled Carbon Nanotube (SWCN) atseveral temperatures ranging from 60 to 100 K by calculation of Adsorption coverage. Iso-steric heat,and binding energy were studied at different temperatures and pressures. The amount of Hydrogenadsorbed at the pressure: 10 MPa and temperature: 60 K for the first layer on the FeTi nano particleswas gained between0.28 to 0.35 and inside the SWNT in highest chosen diagonal was 0.008.Consequently the FeTi nano particles can be used as a new and suitable material in order to storage thehydrogen gas in fuel cells.

References:

 

1. Yang, Q. Zhang, C. (2005) Molecular Simulation of Adsorption and Diffusion of Hydrogen in Metal−Organic Frameworks Phys. Chem. B, 109. 11862-11864.


2. Yin, Y.F. Mays, T. McEnaney, B. (2000) Molecular simulations of hydrogen storage in carbon nanotube arrays, Lagmuir, 16 10521-10527.


3. Froudakis, G.E. (2002) Hydrogen interaction with carbon nanotubes: a review of ab initio studies J. Phys.: Condens. Matter. 14, R453-R465.


4. Jurczyk, M. Smardz L, Makowiecka, M. Jankowska, E. Smardz, K. (2004) the synthesis and properties of nanocrystalline electrode materials by mechanical alloying, J. Phys. and Chem. Solids, 65, 545-548.


5. Singh, B.K. Singh, A.K. Pandey, C.S. Srivastava, O.N. (1999) Investigation on synthesis, characterization and hydrogenation behaviour of hydrogen storage material: Fe1-xZrxTi1.3 (x = 0.2), Int. J. Hydrogen Energy, 24, 1077-1082.


6. Morris, S. Dodd, S.B. Hall, P.J. Mackinnon, A.J. Berlouis, L.E.A. (1999) The effect of novel processing on hydrogen uptake in FeTi- and magnesium- based alloy,  J. Alloys Compd. 295, 458-462.


7. Abe, M. Kokaji, T. Oishi, K. Haraki, T. Uchida, H. Miyamoto, Y. Uchida, S. (2005) Hydrogen Absorption Characteristics of a FeTi Alloy Nano-Structured Mechanical Alloying and Its Application to a Hydrogen Storage System, Proceedings International Hydrogen Energy Congress and Exhibition IHEC, Istanbul, Turkey, 13-15 July.


8. Kinaci, A. Aydinol, M.K. (2006) Ab initio investigation of FeTi–H system, Int. J. Hydrogen Energy doi:10.1016/j.ijhydene.2006.10.006.
   
   
   1. Reilly, J.J. Wiswall, R.H. (1974) Formation and properties of iron titanium hydride, J. Inorg. Chem. 13, 218-222.
   
   
   2. Mayo, S.L., Olafson, B.D. Goddard III, W.A. (1990) A generic force field for molecular simulations, J. Phys. Chem. 94, 8897-8809.
   
   
   3. Rappé, A.K. Casewit, C.J. Colwell, K.S. Goddard III, W.A. Skiff, W.M. (1992) a Rule-Based Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations J. Am. Chem. Soc. 114, 10024-10035.
   
   
   4. Tersoff, J. and Ruoff. R. S. (1994) Structural properties of a carbon-nonotube crystalPhys. Rev. Lett. 73, 676-679.