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Article

Ab Initio Study of Porous Graphene–CNT Silicon Composite for Li-Ion and Na-Ion Batteries

1
Institute of Physics, Saratov State University, Astrakhanskaya Street 83, 410012 Saratov, Russia
2
Laboratory of Biomedical Nanotechnology, I.M. Sechenov First Moscow State Medical University, Trubetskaya Street 8-2, 119991 Moscow, Russia
*
Author to whom correspondence should be addressed.
Academic Editors: Lok Kumar Shrestha and Rekha Goswami Shrestha
Received: 30 June 2021 / Revised: 23 July 2021 / Accepted: 27 July 2021 / Published: 29 July 2021
In this work, we investigated composite materials based on graphene and carbon nanotubes with a silicon cluster from the standpoint of using them as Li-ion battery (LIB) and Na-ion battery (NIB) anodes. For our study, we used the density functional theory method, taking into account the van der Waals interaction. The cavities of the composite were filled with lithium and sodium, and the energy characteristics of the structure were calculated through SIESTA molecular dynamics. The calculations showed the negative energy of adsorption for lithium and sodium and the negative value of the heat of formation of the composites. The introduction of a silicon cluster led to an increase in the specific capacity by 22.2% for the sodium and 37% for the lithium in comparison with the pure composite. The calculation of the transmission function showed a decrease in the resistance of the composite when a silicon cluster was added to the composite. We predict that the application of the considered composite will increase the efficiency of existing lithium-ion and sodium-ion batteries. View Full-Text
Keywords: graphene; carbon nanotubes; capacity; lithium; sodium; density functional theory; SIESTA graphene; carbon nanotubes; capacity; lithium; sodium; density functional theory; SIESTA
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MDPI and ACS Style

Kolosov, D.A.; Glukhova, O.E. Ab Initio Study of Porous Graphene–CNT Silicon Composite for Li-Ion and Na-Ion Batteries. C 2021, 7, 57. https://doi.org/10.3390/c7030057

AMA Style

Kolosov DA, Glukhova OE. Ab Initio Study of Porous Graphene–CNT Silicon Composite for Li-Ion and Na-Ion Batteries. C. 2021; 7(3):57. https://doi.org/10.3390/c7030057

Chicago/Turabian Style

Kolosov, Dmitry A., and Olga E. Glukhova. 2021. "Ab Initio Study of Porous Graphene–CNT Silicon Composite for Li-Ion and Na-Ion Batteries" C 7, no. 3: 57. https://doi.org/10.3390/c7030057

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