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Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study

Year 2017, Volume: 1 Issue: 1, 1 - 5, 26.12.2017

Mehmet Ferdi Fellah

Abstract

Hydrogen molecule adsorption has been investigated on additional framework of Mg atom in DFT type zeolite by way of Density Functional Theory. The electronegativity, HOMO and LUMO energies chemical hardness, chemical potential, adsorption enthalpy and adsorption energy values have been calculated on a 16T zeolite cluster model and compared with those of Mg exchanged ERI and LTL zeolite structures. Hydrogen adsorption enthalpy value has been computed as -26.2 kJ/ mol. This enthalpy value is meaningfully higher than the hydrogen molecule’s liquefaction enthalpy value. This accordingly specifies that Mg-DFT zeolite structure appears to be an encouraging candidate cryoadsorbent for hydrogen storage. 

Keywords

Hydrogen adsorption DFT zeolite Mg atom DFT

References

  • [1] Strub, A.A., Imarisio G., Reidel D. (1980). Hydrogen as an Energy Vector.
  • [2] Song, M.K., No K.T. (2007). Molecular simulation of hydrogen adsorption in organic zeolite. Catal Today, 120:374-382.
  • [3] Turnes Palomino, G., Otero Areán, C., Llop Carayol, M.R. (2010) . Hydrogen adsorption on the faujasite-type zeolite Mg-X: An IR spectroscopic and thermodynamic study. Appl Surf Sci, 256:5281-5284.
  • [4] Torres, F.J., Civalleri, B., Terentyev, A., Ugliengo, P., Pisani, C. (2007). Theoretical study of molecular hydrogen adsorption in Mg-exchanged chabazite. J Phys Chem C, 111:1871-1873.
  • [5] Turnes Palomino, G., Llop Carayol, MR., Otero Areán, C. (2006) . Hydrogen adsorption on magnesium-exchanged zeolites. J Mater Chem, 16:2884-2885.
  • [6] Otero Areán, C., Turnes Palomino, G., Llop Carayol, M.R. (2007) . Variable temperature FT-IR studies on hydrogen adsorption on the zeolite (Mg,Na)-Y. Appl Surf Sci, 253:5701-5704.
  • [7] Fellah, M.F. (2017). A DFT Study of Hydrogen Adsorption on Be, Mg and Ca Frameworks in Erionite Zeolite. Appl Surf Sci, 394:9-15.
  • [8] Fellah, M.F. (2017). Hydrogen Adsorption: A DFT Study on Be, Mg and Ca Frameworks in LTL Zeolite Cluster. J Mol. Model, 23:184-202. [9] Kohn, W., Sham, L.J. (1965). Self-consistent equations including exchange and correlation effects. Phys Rev, 140:A1133-A1138.
  • [10] Frisch, M.F., et al. Gaussian 09. Gaussian Inc.: Wallingford, CT, 2009.
  • [11] Foresman, J.B., Frisch, Æ. (1996). Exploring Chemistry with electronic structure methods (2nd ed.). Pittsburgh, PA Gaussian Inc. 68-69.
  • [12] Parr, R.G., Yang, W. (1989). Density Functional Theory of Atoms and Molecules. New York:Oxford University Press.
  • [13] Kumar, V., Shah, E.V., Roy, D.R. (2015). DFT investigation on A4B4 (A=Cu, Ag; B=As, Sn) metal–semiconductor alloy clusters for potential nanomaterials. Phys E, 68:224-231.
  • [14] Pearson, R.G. (2005). Chemical hardness and density functional theory. J Chem Sci, 117:369-377.
  • [15] Perry, R.H., Green, D.W. (1997). Perry’s Chemical Engineers Handbook. Seventh Edit ion (McGraw-Hill International Editors, Sydney, Section 2.

Year 2017, Volume: 1 Issue: 1, 1 - 5, 26.12.2017

Mehmet Ferdi Fellah

Abstract

References

  • [1] Strub, A.A., Imarisio G., Reidel D. (1980). Hydrogen as an Energy Vector.
  • [2] Song, M.K., No K.T. (2007). Molecular simulation of hydrogen adsorption in organic zeolite. Catal Today, 120:374-382.
  • [3] Turnes Palomino, G., Otero Areán, C., Llop Carayol, M.R. (2010) . Hydrogen adsorption on the faujasite-type zeolite Mg-X: An IR spectroscopic and thermodynamic study. Appl Surf Sci, 256:5281-5284.
  • [4] Torres, F.J., Civalleri, B., Terentyev, A., Ugliengo, P., Pisani, C. (2007). Theoretical study of molecular hydrogen adsorption in Mg-exchanged chabazite. J Phys Chem C, 111:1871-1873.
  • [5] Turnes Palomino, G., Llop Carayol, MR., Otero Areán, C. (2006) . Hydrogen adsorption on magnesium-exchanged zeolites. J Mater Chem, 16:2884-2885.
  • [6] Otero Areán, C., Turnes Palomino, G., Llop Carayol, M.R. (2007) . Variable temperature FT-IR studies on hydrogen adsorption on the zeolite (Mg,Na)-Y. Appl Surf Sci, 253:5701-5704.
  • [7] Fellah, M.F. (2017). A DFT Study of Hydrogen Adsorption on Be, Mg and Ca Frameworks in Erionite Zeolite. Appl Surf Sci, 394:9-15.
  • [8] Fellah, M.F. (2017). Hydrogen Adsorption: A DFT Study on Be, Mg and Ca Frameworks in LTL Zeolite Cluster. J Mol. Model, 23:184-202. [9] Kohn, W., Sham, L.J. (1965). Self-consistent equations including exchange and correlation effects. Phys Rev, 140:A1133-A1138.
  • [10] Frisch, M.F., et al. Gaussian 09. Gaussian Inc.: Wallingford, CT, 2009.
  • [11] Foresman, J.B., Frisch, Æ. (1996). Exploring Chemistry with electronic structure methods (2nd ed.). Pittsburgh, PA Gaussian Inc. 68-69.
  • [12] Parr, R.G., Yang, W. (1989). Density Functional Theory of Atoms and Molecules. New York:Oxford University Press.
  • [13] Kumar, V., Shah, E.V., Roy, D.R. (2015). DFT investigation on A4B4 (A=Cu, Ag; B=As, Sn) metal–semiconductor alloy clusters for potential nanomaterials. Phys E, 68:224-231.
  • [14] Pearson, R.G. (2005). Chemical hardness and density functional theory. J Chem Sci, 117:369-377.
  • [15] Perry, R.H., Green, D.W. (1997). Perry’s Chemical Engineers Handbook. Seventh Edit ion (McGraw-Hill International Editors, Sydney, Section 2.
There are 14 citations in total.

Details

Primary Language English
Journal Section Research Articles
Authors

Mehmet Ferdi Fellah

Publication Date December 26, 2017
Published in Issue Year 2017Volume: 1 Issue: 1

Cite

APA Fellah, M. F. (2017). Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study. Journal of Innovative Science and Engineering, 1(1), 1-5.
AMA Fellah MF. Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study. JISE. December 2017;1(1):1-5.
Chicago Fellah, Mehmet Ferdi. “Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study”. Journal of Innovative Science and Engineering 1, no. 1 (December 2017): 1-5.
EndNote Fellah MF (December 1, 2017) Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study. Journal of Innovative Science and Engineering 1 1 1–5.
IEEE M. F. Fellah, “Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study”, JISE, vol. 1, no. 1, pp. 1–5, 2017.
ISNAD Fellah, Mehmet Ferdi. “Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study”. Journal of Innovative Science and Engineering 1/1 (December 2017), 1-5.
JAMA Fellah MF. Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study. JISE. 2017;1:1–5.
MLA Fellah, Mehmet Ferdi. “Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study”. Journal of Innovative Science and Engineering, vol. 1, no. 1, 2017, pp. 1-5.
Vancouver Fellah MF. Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study. JISE. 2017;1(1):1-5.
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