Abstract
Density functional theory method was used to study the interaction of 3d-transition metal ions with divacancy in graphene. Calculations demonstrate that in all cases, except for that of the structure with the Sc ion, the metal is located in the divacancy center, compensating for the four dangling chemical bonds of carbon atoms. Interaction energies are close to 1000 kJ/mol. The strongest interaction was found for the Ni ion. Analysis of the local density of states of nanoparticles shows that additional energy levels appear in the energy gap between the highest occupied and lowest unoccupied levels of the graphene cluster due to the presence of a transition metal ion. In the case of clusters with Co, Ti, and V ions, the highest occupied level of the cluster lies in the region of electronic states with non-zero local density on the ion.
Similar content being viewed by others
REFERENCES
M. Liu, R. Zhang, and W. Chen, ‘‘Graphene-supported nanoelectrocatalysts for fuel cells: Synthesis, properties, and applications,’’ Chem. Rev. 114, 5117–5160 (2014).
J. Zhu, R. Duan, S. Zhang, N. Jiang, Y. Zhang, and J. Zhu, ‘‘The application of graphene in lithium ion battery electrode materials,’’ Springer Plus 3, 585 (2014).
J. G. Yu, L. Y. Yu, H. Yang, Q. Liu, X. H. Chen, X. Y. Jiang, X. Q. Chen, and F. P. Jiao, ‘‘Graphene nanosheets as novel adsorbents in adsorption, preconcentration and removal of gases, organic compounds and metal ions,’’ Sci. Total Environ. 502, 70–79 (2015).
H. Huang, L. Liao, X. Xu, M. Zou, F. Liu, and N. Li, ‘‘The electron-transfer based interaction between transition metal ions and photoluminescent graphene quantum dots (GQDs): A platform for metal ion sensing,’’ Talanta 117, 152–157 (2013).
J. Ni, M. Quintana, and S. Song, ‘‘Adsorption of small gas molecules on transition metal (Fe, Ni and Co, Cu) doped graphene: A systematic DFT study,’’ Phys. E (Amsterdam, Neth.) 116, 113768 (2020).
G. I. Yakovlev, I. S. Polianskich, G. N. Pervushin, G. Skripkiunas, I. A. Pudov, and E. A. Karpova, ‘‘Structural modifications of new formations in cement matrix using carbon nanotube dispersions and nanosilica,’’ Konstrukts. Mater., Nos. 1–2, 16–20 (2016).
I. S. Fatykhov, V. K. Zakharov, V. G. Kolesnikova, and T. N. Ryabova, ‘‘Response of the Yakov variety of oat with photosynthetic activity to pre-sowing seed treatment and sowing rates in the Middle Preduralie,’’ Perm. Agrar. Vestn. 24 (4), 103–109 (2018).
V. I. Kodolov, A. P. Kuznetsov, O. A. Nikolaeva, E. Sh. Shayakhmetova, L. G. Makarova, I. N. Shabanova, N. V. Khokhriakov, and E. G. Volkova, ‘‘Investigation of metal-carbon tubulenes by x-ray photoelectron spectroscopy and electron microscopy,’’ Surf. Interface Anal. 32 (1), 10–14 (2001).
K. E. Whitener and P. E. Sheehan, ‘‘Graphene synthesis,’’ Diamond Relat. Mater. 46, 25–34 (2014).
H. T. Wang, Q. X. Wang, Y. C. Cheng, K. Li, Y. B. Yao, Q. Zhang, C. Z. Dong, P. Wang, U. Schwingenschlogl, W. Yang, and X. X. Zhang, ‘‘Doping monolayer graphene with single atom substitutions,’’ Nano Lett. 12, 141–144 (2012).
S. Ali, T. Liu, Z. Lian, D. Sheng Su, and B. Li, ‘‘The stability and reactivity of transition metal atoms supported mono and di vacancies defected carbon based materials revealed from first principles study,’’ Appl. Surf. Sci. 473, 777–784 (2019).
W. Chen, Y. Tang, D. Teng, H. Chai, Z. Feng, and X. Dai, ‘‘Gas adsorption induces the electronic and magnetic properties of metal modified divacancy graphene,’’ J. Phys. Chem. Solids 136, 109151-1–109151-12 (2020).
C. Wu, I. D. Gates, ‘‘Methane activation by a single iron atom supported on graphene: Impact of substrates,’’ Mol. Catal. 469, 40–47 (2019).
J. Dong, Z. Gao, W. Yang, A. Li, and X. Ding, ‘‘Adsorption characteristics of Co-anchored different graphene substrates toward \(O_{2}\) and \(NO\) molecules,’’ Appl. Surf. Sci. 480, 779–791 (2019).
Y. R. Wang, L. F. Wang, and S. H. Ma, ‘‘Role of defects in tuning the adsorption of CO over graphene-supported \(Co_{13}\) cluster,’’ Appl. Surf. Sci. 481, 1080–1088 (2019).
A. V. Mitin, J. Baker, and P. Pulay, ‘‘An improved 6-31G* basis set for first-row transition metals,’’ J. Chem. Phys. 118, 7775–7782 (2003).
A. D. Becke, ‘‘Density-functional thermochemistry. III. The role of exact exchange,’’ J. Chem. Phys. 98, 5648–5652 (1993).
N. V. Khokhriakov, V. I. Kodolov, and V. S. Karpova, ‘‘Quantum chemistry research of transition metals complexes with aromatic hydrocarbons,’’ Khim. Fiz. Mezosk. 16, 622–626 (2014).
M. Valiev, E. J. Bylaska, N. Govind, K. Kowalski, T. P. Straatsma, H. J. J. van Dam, D. Wang, J. Nieplocha, E. Apra, T. L. Windus, and W. A. de Jong, ‘‘NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations,’’ Comput. Phys. Commun. 181, 1477 (2010).
A. A. Granovsky, Firefly 8.version. http://classic.chem.msu.su/gran/firefly/index.html. Accessed 2020.
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, ‘‘General atomic and molecular electronic structure system,’’ J. Comput. Chem. 14, 1347–1363 (1993).
B. M. Bode and M. S. Gordon, ‘‘Macmolplt: A graphical user interface for GAMESS,’’ J. Mol. Graphics Modell. 16, 133–138 (1998).
S. Simon, M. Duran, and J. J. Dannenberg, ‘‘How does basis set superposition error change the potential surfaces for hydrogen bonded dimers?’’ J. Chem. Phys. 105, 11024–11031 (1996).
N. V. Khokhriakov and S. Melchor, ‘‘Quantum chemistry research of interaction between 3d-transition metal ions and a defective graphene,’’ Supercomput. Front. Innov. 5 (3), 79–82 (2018).
H. L. Zhuang, G. P. Zheng, and A. K. Soh, ‘‘Interactions between transition metals and defective carbon nanotubes,’’ Comput. Mater. Sci. 43, 823–828 (2008).
S. S. Savinskii and N. V. Khokhryakov, ‘‘Characteristic features of the \(\pi\)-electron states of carbon nanotubes,’’ J. Exp. Theor. Phys. 84, 1131–1137 (1997).
Vl. Voevodin, A. Antonov, D. Nikitenko, P. Shvets, S. Sobolev, I. Sidorov, K. Stefanov, Vad. Voevodin, and S. Zhumatiy, ‘‘Supercomputer Lomonosov-2: Large scale, deep monitoring and fine analytics for the user community,’’ Supercomput. Front. Innov. 6 (2), 4–11 (2019).
Funding
The research is carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University [27].
Author information
Authors and Affiliations
Corresponding author
Additional information
(Submitted by A. V. Lapin)
Rights and permissions
About this article
Cite this article
Khokhriakov, N.V. First-Principles Research of Interaction between 3d-Transition Metal Ions and a Graphene Divacancy on the Supercomputer Base. Lobachevskii J Math 42, 134–141 (2021). https://doi.org/10.1134/S1995080221010170
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1995080221010170