Abstract
The parameters of molecular hydrogen adsorption on a tetraoxa[8]circulene monolayer were studied using the density functional theory with dispersion interaction corrections (semi-empirical and analytical). The calculations were carried out using two different approaches to the system wave function representation: atomic-like orbital basis set and plane wave basis. Utilizing a less computationally expensive pseudo-atomic basis, it is possible to obtain results for molecular hydrogen adsorption consistent with values calculated with plane waves if the atomic-like basis is optimized and basis set superposition error is corrected for both hydrogen binding energy and geometrical characteristics. Otherwise, the H2 binding energy will be overestimated by 4–6 times (sometimes even more, by 20); and the hydrogen–monolayer distance will be underestimated by 10–20%. The obtained optimized parameters of the pseudo-atomic basis set can be used for further study of the modified forms of the tetraoxa[8]circulene monolayer. Moreover, our calculations showed that the hydrogen binding to a pristine tetraoxa[8]circulene monolayer is predominantly van der Waals with an energy of 60–90 meV, which is several times less than the desired range of 200–600 meV. To achieve such values, it will be necessary to modify the surface of the monolayer, creating more active sorption cites, for example, by decorating it with metals or applying structural defects.
REFERENCES
M. Simanullang and L. Prost, Int. J. Hydrogen Energy 47, 29808 (2022). https://doi.org/10.1016/j.ijhydene.2022.06.301
Y. Wang, P. Yang, L. Zheng, X. Shi, and H. Zheng, Energy Storage Mater. 26, 349 (2020). https://doi.org/10.1016/j.ensm.2019.11.006
E. Anglada, J. M. Soler, J. Junquera, and E. Artacho, Phys. Rev. B 66, (205101 (2002). https://doi.org/10.1103/PhysRevB.66.205101
A. Ferre-Vilaplana, J. Chem. Phys. 122, 104709 (2005). https://doi.org/10.1063/1.1859278
Vilela D. Oliveira, J. Laun, M. F. Peintinger, and T. Bredow, J. Comput. Chem. 40, 2364 (2019). https://doi.org/10.1002/jcc.26013
L. V. Begunovich, A. V. Kuklin, G. V. Baryshnikov, R. R. Valiev, and H. Ågren, Nanoscale 13, 4799 (2021). https://doi.org/10.1039/D0NR08554E
P. W. Fritz, T. Chen, T. Ashirov, A. D. Nguyen, M. Dincă, and A. Coskun, Angew. Chem., Int. Ed. 61, e202116527 (2022). https://doi.org/10.1002/anie.202116527
G. V. Baryshnikov, B. F. Minaev, N. N. Karaush, V. A. Minaeva, RSC Adv. 4, 25843 (2014). https://doi.org/10.1039/c4ra02693d
N. Karaush-Karmazin, G. Baryshnikov, V. Minaeva, O. Panchenko, and B. Minaev, Comput. Theor. Chem. 1217, 113900 (2022). https://doi.org/10.1016/j.comptc.2022.113900
E. Artacho, E. Anglada, O. Diéguez, J. D. Gale, A. García, J. Junquera, R. M. Martin, P. Ordejón, J. M. Pruneda, D. Sánchez-Portal, and J. M. Soler, J. Phys.: Condens. Matter 20, 064208 (2008). https://doi.org/10.1088/0953-8984/20/6/064208
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). https://doi.org/10.1103/PhysRevB.59.1758
J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002). https://doi.org/10.1088/0953-8984/14/11/302
O. D. Salahdin, H. Sayadi, R. Solanki, R. M. R. Parra, M. Al-Thamir, A. T. Jalil, S. E. Izzat, A. T. Hammid, L. A. B. Arenas, and E. Kianfar, Appl. Phys. A 128, 703 (2022). https://doi.org/10.1007/s00339-022-05789-2
S. Grimme, J. Comput. Chem. 27, 1787 (2006). https://doi.org/10.1002/jcc.20495
S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). https://doi.org/10.1063/1.3382344
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). https://doi.org/10.1103/PhysRevLett.77.3865
M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). https://doi.org/10.1103/PhysRevLett.92.246401
K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014). https://doi.org/10.1103/PhysRevB.89.035412
Abinit’s Pseudo Database (Fritz-Haber-Inst., 2023). https://departments.icmab.es/leem/SIESTA_MATERIAL/Databases/Pseudopotentials/periodictable-intro.html. Accessed May 20, 2023.
S. A. Sozykin, V. P. Beskachko, and G. P. Vyatkin, Vestn. Yuzhno-Ural. Gos. Univ., Ser. Mat. Mekh. Fiz. 7 (3), 78 (2015).
S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). https://doi.org/10.1080/00268977000101561
E. V. Anikina and V. P. Beskachko, Vestn. Yuzhno-Ural. Gos. Univ., Ser. Mat. Mekh. Fiz. 12, 55 (2020). https://doi.org/10.14529/mmph200107
E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, and J. M. Soler, Phys. Status Solidi B 215, 809 (1999). https://doi.org/10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO;2-0
E. Anikina, S. R. Naqvi, H. Bae, H. Lee, W. Luo, R. Ahuja, and T. Hussain, Int. J. Hydrogen Energy 19, 10654 (2022). https://doi.org/10.1016/j.ijhydene.2022.01.126
Funding
This work was performed as part of State Task no. FENU-2023-0011 “Fundamentals of Safe Hydrogen Technologies” from the Ministry of Science and Higher Education of the Russian Federation.
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
The authors of this work declare that they have no conflicts of interest.
Additional information
Publisher’s Note.
Pleiades Publishing remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Anikina, E.V., Babailova, D.V., Zhilin, M.S. et al. Tetraoxa[8]circulene Monolayer as Hydrogen Storage Material: Model with Boys–Bernardi Corrections Within Density Functional Theory. J. Surf. Investig. 18, 19–26 (2024). https://doi.org/10.1134/S102745102401004X
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S102745102401004X