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Information Journal Paper

Title

COMPARISON OF SOME CARBON NANOSTRUCTURES CATALYTIC EFFECTS ON HYDROGEN DESORPTION IN SODIUM ALANATE AS A SOURCE OF HYDROGEN STORAGE IN FUEL CELLS

Author(s)

RAFIEE M. | Issue Writer Certificate 

Pages

  51-56

Keywords

NUCLEAR QUADRUPOLE RESONANCE (NQR)Q1
NUCLEAR QUADRUPOLE COUPLING CONSTANT (NQCC)Q1

Abstract

 Quadrupolar parameters of nuclei can be used as a tool to understand the electronic structure of the compounds. SODIUM ALANATE (NaAlH4) is a potential HYDROGEN STORAGE material due to its outstanding hydrogen capacity; however, its high thermodynamic stability is unfavorable for dehydrogenation processes. Carbon nanostructures as catalyst can reversibly store hydrogen. Understanding the bonding nature of Al and H is essential for improving its dehydrogenation performance. In this work, the charge density distribution of NaAlH4 was studied in the presence of some carbon nanostructures. For this purpose, using calculated NQCCs of hydrogen atoms, the electronic structure of pure NaAlH4 with NaAlH4 in the presence of some carbon nanostructures were compared. The results show that fullerene–NaAlH4 composite demonstrates better catalytic properties with very small 2H-NQCC. Therefore, hydrogens in the mentioned composite have weaker bond with Al. In other words, easier condition for dehydrogenation in fullerene–NaAlH4 is expected. The electric field gradient (EFG) at the site of quadrupolar nuclei was calculated to obtain NQCC parameters using Gaussian 03 at HF/6-31G* level of theory.

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    APA: Copy

    RAFIEE, M.. (2017). COMPARISON OF SOME CARBON NANOSTRUCTURES CATALYTIC EFFECTS ON HYDROGEN DESORPTION IN SODIUM ALANATE AS A SOURCE OF HYDROGEN STORAGE IN FUEL CELLS. JOURNAL OF APPLIED RESEARCHES IN CHEMISTRY (JARC), 11(3 ), 51-56. SID. https://sid.ir/paper/179980/en

    Vancouver: Copy

    RAFIEE M.. COMPARISON OF SOME CARBON NANOSTRUCTURES CATALYTIC EFFECTS ON HYDROGEN DESORPTION IN SODIUM ALANATE AS A SOURCE OF HYDROGEN STORAGE IN FUEL CELLS. JOURNAL OF APPLIED RESEARCHES IN CHEMISTRY (JARC)[Internet]. 2017;11(3 ):51-56. Available from: https://sid.ir/paper/179980/en

    IEEE: Copy

    M. RAFIEE, “COMPARISON OF SOME CARBON NANOSTRUCTURES CATALYTIC EFFECTS ON HYDROGEN DESORPTION IN SODIUM ALANATE AS A SOURCE OF HYDROGEN STORAGE IN FUEL CELLS,” JOURNAL OF APPLIED RESEARCHES IN CHEMISTRY (JARC), vol. 11, no. 3 , pp. 51–56, 2017, [Online]. Available: https://sid.ir/paper/179980/en

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