Abstract
Boehmite, a layer-structured AlOOH, is one of the potential candidate materials for applications to catalysis, energy storage, gas separation, and optoelectronics. Typically, the intercalation of guest molecules to boehmite layers leads to a variety of novel properties that are useful for practical applications. Here, we study the interaction between alkyl molecules and boehmite layers in alkyl derivatives of boehmite by using first-principles density-functional-theory (DFT) calculations. Two kinds of alkyl derivatives of boehmite are investigated: methyl and ethyl derivatives. We employ two different van-der-Waals-corrected computational methods based on the DFT, namely, vdW-DF2 and PBE-D2. The interlayer binding energy of alkyl chains to boehmite layers is calculated and the equilibrium interlayer distance as a function of the number of carbons in the alkyl chain is obtained. The interlayer spacing taken from vdW-DF2 is found to be in better agreement with the experimental data than that taken from PBE-D2. The calculated configurations of alkyl groups intercalated between boehmite layers are also presented.
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References
S. Kim, S. Iwamoto and M. Inoue, Adv. Sci. Technol. 45, 2153 (2006).
M. Inoue, M. Kimura and T. Inui, Chem. Mater. 12, 55 (2000).
V. Panchenko et al., J. Mol. Catal. A: Chem. 174, 107 (2001).
H. Sinn and W. Kaminsky, Ziegler-Natta Catalysis (Elsevier, New York, 1980), Vol. 18, Advances in Organometallic Chemistry.
V. Anisimov, M. Korotin, J. Zaanen and O. Andersen, Phys. Rev. Lett. 68, 345 (1992).
M. R. Mason, J. M. Smith, S. G. Bott and A. R. Barron, J. Am. Chem. Soc. 115, 4971 (1993).
T. Sugano, K. Matsubara, T. Fujita and T. Takahashi, J. Mol. Catal. 82, 93 (1993).
I. Tritto, M. C. Sacchi, P. Locatelli and S. X. Li, Macromol. Chem. Phys. 197, 1537 (1996).
I. Tritto, C. Méalares, M. C. Sacchi and P. Locatelli, Macromol. Chem. Phys. 198, 3963 (1997).
D. W. Imhoff, L. S. Simeral, S. A. Sangokoya and J. H. Peel, Organometallics 17, 1941 (1998).
D. E. Babushkin et al., Macromol. Chem. Phys. 198, 3845 (1997).
M. Inoue, H. Kominami and T. Inui, J. Am. Ceram. Soc. 73, 1100 (1990).
M. Inoue, Y. Kondo and T. Inui, Inorg. Chem. 27, 215 (1988).
M. Inoue, H. Tanino, Y. Kondo and T. Inui, Clays Clay Miner. 39, 151 (1991).
J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994).
H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
S. Grimme, J. Comput. Chem. 27, 1787 (2006).
K. Lee et al., Phys. Rev. B 82, 081101 (2010).
C. E. Corbató, R. Tettenhorst and G. Christoph, Clays Clay Miner. 33, 71 (1985).
Acknowledgments
This work was supported by Walailak University (Grant No. WU62230/2562). Computations were performed through the support of the Korea Institute of Science and Technology Information. Molecular structures were visualized by using the VESTA softwar.
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Na-Phattalung, S., Jung, J.H. & Ihm, J. First-Principles Study of Alkyl Derivatives of Boehmite. J. Korean Phys. Soc. 75, 490–493 (2019). https://doi.org/10.3938/jkps.75.490
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DOI: https://doi.org/10.3938/jkps.75.490