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All Journal INDONESIAN JOURNAL OF APPLIED PHYSICS Jurnal Media Elektro : Journal of Electrical Power, Informatics, Telecommunication, Electronics, Computer and Control System Jurnal Aplikasi dan Inovasi Iptek (JASINTEK) Jurnal Pengabdian pada Masyarakat Kepulauan Lahan Kering Electrician : Jurnal Rekayasa dan Teknologi Elektro Innovative: Journal Of Social Science Research GOTAVA TeknoKreatif: Jurnal Pengabdian kepada Masyarakat Greensusmater Journal of Batteries for Renewable Energy and Electric Vehicles Indonesian Actuarial Journal
Septia Eka Marsha Putra
Department Of Engineering Physics, Faculty Of Industrial Technology, Institut Teknologi Sumatera, Jalan Terusan Ryacudu, Way Hui, Jati Agung, South Lampung 35365, Indonesia
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Journal : Greensusmater

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Adsorption and Diffusion Energies Calculation of Sodium Ion Battery using GeTe Anode : A Density Functional Theory Study Putra, Septia Eka Marsha; Habibi, Fathan Akbar Nur; Simatupang, Daniel Hasiholan; Mustaqim, Amrina
Greensusmater Vol. 1 No. 2 (2024)
Publisher : Green and Sustainable Materials Society

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62755/greensusmater.2024.1.2.57-62

Abstract

Sodium batteries are the most potential candidates for future and green energies storage systems. However, there are problems with structural instability in the electrodes, which affect battery performance. Therefore, this study investigated the adsorption and diffusion mechanisms at the anode using a phase puckered Germanium Telluride (GeTe) monolayer structure. Density functional theory (DFT) calculations show that the Na-adsorbed hollow Te-Te structure is the most stable adsorption configuration (-1.25 eV). In the diffusion scheme, Na atoms move through the hollow Te-Te (initial state) followed by the hollow Ge-Ge (transition state), then to the hollow Te-Te (final state). The diffusion mechanism that occurs has lowest energy of 0.09 × 10-4 eV. These results suggest that the phase puckered GeTe monolayer has the potential as a high-performance sodium battery anode.
Congo red dye adsorption using ZnAl layered double hydroxide fabricated using hydrothermal methods Fitri, Anisa; Lumbanraja, Febriwan Rizki; Hanifah, Istiara Rizqillah; Prasetya, Bayu; Aflaha, Rizky; Putra, Septia Eka Marsha
Greensusmater Vol. 1 No. 2 (2024)
Publisher : Green and Sustainable Materials Society

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62755/greensusmater.2024.1.2.44-50

Abstract

Industrial dye pollutants, particularly azo dyes like Congo red, pose significant environmental and health risks due to their toxic and non-biodegradable nature. This study assesses ZnAl Layered Double Hydroxide (ZnAl LDH) as an effective adsorbent, incorporating comprehensive materials characterization and adsorption isotherm analyses. Materials characterization using SEM and XRD confirmed the structural integrity and morphological suitability of ZnAl LDH for dye adsorption. Results demonstrated that ZnAl LDH, particularly the HMTA-based variant (h-ZnAl LDH), achieved superior adsorption capacities of up to 17.8 mg/g, significantly outperforming the urea-based (u-ZnAl LDH) with capacity of 12.3 mg/g. Kinetic analysis showed that the pseudo-second-order (PSO) model provided a better fit (R2 = 0.995) than the pseudo-first-order (PFO) model, indicating that chemisorption plays a dominant role in the adsorption mechanism. The adsorption process was also best described by the Langmuir isotherm model (R2 = 0.989), indicating monolayer adsorption on a homogeneous surface, while the Freundlich model (R2 = 0.944) also provided a reasonable fit, suggesting some degree of multilayer adsorption on heterogeneous surfaces. The superior performance of HMTA-based ZnAl LDH presents a significant advancement in wastewater treatment technologies
Assessing k‑Point Mesh Density for Accurate DFT Modeling (1x1) unit cell of Graphene Ghaniya, Ega Abdillah; Akmal, Daffa Hadyan; Zulbadri, Muhammad Dzaki Adlil; Putra, Septia Eka Marsha
Greensusmater Vol. 2 No. 1 (2025)
Publisher : Green and Sustainable Materials Society

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62755/greensusmater.2025.2.1.17-20

Abstract

This study systematically evaluated the influence of k-points mesh density and offset conditions on the structural accuracy, total energy convergence, and computational efficiency of a pristine graphene system. The total energy results indicate that convergence is achieved at a k-points mesh of 12×12×1, with negligible variations up to 20×20×1. Similarly, structural parameters, including lattice constants and C–C bond lengths, demonstrate minimal deviation at higher mesh densities. However, computational time increases non-linearly with k-points density, especially under offset conditions, highlighting the trade-off between precision and computational cost. Based on a comprehensive assessment of energy stability, structural consistency, and time efficiency, the 16×16×1 no-offset k-points mesh emerges as the most balanced and reliable configuration. It yields the lowest total energy, exhibits excellent agreement with established structural benchmarks, and avoids excessive computational demand. This makes it particularly suitable as a reference system for future ab initio studies, such as H₂O adsorption on graphene, where accurate baseline energies are critical for computing adsorption energetics. The findings underscore the importance of k-points convergence testing in density functional theory (DFT) simulations and support prior literature emphasizing the balance between computational accuracy and efficiency. Future adsorption studies can confidently adopt the identified k-points mesh to ensure both reliable results and computational feasibility.
Co-Authors Aflaha, Rizky Akmal, Daffa Hadyan Amrina Mustaqim Andirasdini, Indah Gumala Anisa Fitri Brilianto, Maharesi Chalida Syari Christio Revano Mege Drantantiyas, Nike Dwi Grevika Ferizandi Qauzar Gani Friska Hasugian Gani, Ferizandi Qausar Ghaniya, Ega Abdillah Habibi, Fathan Akbar Nur Hanifah, Istiara Rizqillah Harahap, Al Barra Indah Gumala Andirasdini Khoirunisa, Vera Khoirunnisa, Vera Khourinisa, Vera Louhenapessy, Stevy Canny Lumbanraja, Febriwan Rizki Mustaqim, Amrinia Nulhakim, Lukman Prasetya, Bayu Rahmadi, Nanda Julistio Ramadhani, Sofia Nur Rivai, Muklas Saputra, Alvin Saputra, Desta Sefrani IG Siregar Sianturi, Petrus Ferdinand Silaban, Riris Simanullang, Astuti BP Simatupang, Daniel Hasiholan Simatupang, Jodes Parasian Siregar, Sefrani IG Suaif, ahmad Sugara, Farhan Zulbadri, Muhammad Dzaki Adlil