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All Journal Science and Technology Indonesia Molekul: Jurnal Ilmiah Kimia
Kuamit, Thanawit
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Environmental Science Materials Science & Nanotechnology Physics

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Adsorptions of Sodium Ion/Atom on Graphene Quantum Dots for Battery Applications: A DFT Study Mulya, Fadjar; Nugroho, Muhammad Adi; Kuamit, Thanawit; Setyawan, Dwi
Science and Technology Indonesia Vol. 10 No. 2 (2025): April
Publisher : Research Center of Inorganic Materials and Coordination Complexes, FMIPA Universitas Sriwijaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26554/sti.2025.10.2.614-621

Abstract

Sodium-ion batteries (SIBs) are emerging as a cost-effective and sustainable alternative to lithium-ion batteries, yet they face challenges such as lower energy density and electrode material instability. This study explores the potential of coronene and circumcoronene-based graphene quantum dots (GQDs) as anode materials for SIBs, focusing on three adsorption areas: central, intermediate, and edge, under two battery conditions: charging and discharging. By addressing these limitations through advanced nanostructuring, we employeddensityfunctional theory (DFT) withtheM06-2X/6-31G+(d)leveloftheorytoconductcomprehensive analyses of sodium adsorption on GQDs. Our findings reveal that both coronene and circumcoronene GQDs preferentially adsorb sodium at the edge areas due to the highest energy adsorption. In discharging conditions, coronene exhibited an adsorption energy of-1.09 kcal/mol, while circumcoronene showed-9.84 kcal/mol. In charging conditions, the adsorption energies were-33.44 kcal/mol for coronene and-37.19 kcal/mol for circumcoronene. Additionally, the energy gap of GQDs was significantly reduced after sodium adsorption, from 5.84 eV to 1.38 eV for coronene and from 4.33 eV to 1.63 eV for circumcoronene. Both GQDs showed theoretical voltages in the range of 1.40 to 1.47 V for coronene and 1.19 to 1.22 V for circumcoronene, respectively. Conclusively, our study recommends circumcoronene as large-sized GQDs as optimal SIB anode materials, offering higher adsorption energy, good conductivity, and reasonable electrochemical performance. This research addresses a theoretical gap by illuminating the impact of Na adsorption on GQDmolecular and electronic structures, aiding in the design of enhanced capacity nano-anodes for SIBs.
Band Gap Energy of Some Kekuléan Polycyclic Aromatic Hydrocarbon as Finite-Size Graphene: A DFT Study Aziz, Hafiz Aji; Mulya, Fadjar; Kuamit, Thanawit; Pranowo, Harno Dwi
Molekul Vol 20 No 3 (2025)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2025.20.3.14461

Abstract

Abstract. The effect of size and shapes of some Kekuléan Polycyclic Aromatic Hydrocarbon (PAH) were studied using the density functional theory with B3LYP hybrid function and LANL2DZ basis set using Gaussian09 software program. Four different geometries of PAH: Linear (L), Hexagonal (H), Zigzag (Z) and Rhombus (R) were evaluated. The results showed that band gap energy (Eg) tends to decrease as the size of the increase, but some geometry decrease faster. Simple analysis also showed that |log(N)| = o(Eg(N)) for L, H and R geometries, indicating that Eg will become 0 for a finite size. These trends indicate that PAH size and shape can be tuned to modulate electronic properties and redox behavior, offering routes to optimize PAH-based anodes for LIBs. In terms of industrial relevance, the ability to tailor Eg​ through geometry provides design guidelines to achieve higher energy density, faster charging, and improved cycling stability, while potentially enabling scalable and cost-effective synthesis and processing of carbon-based organic electrode materials. The findings support the development of PAH-based anodes as a viable pathway to enhance performance and manufacturability in lithium-ion battery technology. Keywords: Density functional theory, electronic structure, energy materials, polycyclic aromatic hydrocarbons, shape effect, size effect
Co-Authors Aziz, Hafiz Aji Dwi Setyawan Fadjar Mulya Harno Dwi Pranowo Muhammad Adi Nugroho Mulya, Fadjar