Abstract
We report results of our first principles calculation using density functional theory to investigate the effect of boron doping in complexes C60−nBnNaAlH4; n = 1–4. NaAlH4 molecule interacts weakly with pure C60 and the interactions are enhanced for C60−nBn. The hydrogen release energy for NaAlH4 decreases with boron doping in C60 cage and is minimum for n = 1. The H release energy is found to decrease significantly from 3.82 eV in NaAlH4 molecule to 3.20, 2.05, 2.23, 2.09 and 2.35 eV in C60NaAlH4, C59BNaAlH4, C58B2NaAlH4, C57B3NaAlH4 and C56B4NaAlH4 respectively.
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Acknowledgments
We are thankful to the SIESTA group for providing us the computational code. HS acknowledges the financial support from DST, New Delhi.
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Agnihotri, D., Sharma, H. (2013). Boron Doped Fullerene C60 as Catalyst for NaAlH4. In: Giri, P.K., Goswami, D.K., Perumal, A. (eds) Advanced Nanomaterials and Nanotechnology. Springer Proceedings in Physics, vol 143. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-34216-5_49
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DOI: https://doi.org/10.1007/978-3-642-34216-5_49
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