DOI: https://doi.org/10.61435/ijred.2026.61404
View PDF Download fulltext

Molecular simulation of single N and double N/S doping to carbon networks and the effect of doping dispersant

1Research Group of Solid-State Chemistry & Catalysis, Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Sebelas Maret, Jalan Ir. Sutami 36 A, Kentingan Surakarta 57126, Indonesia

2Chemistry Department, Mathematic and Natural Science Faculty, Universitas Negeri Surabaya, Surabaya, East Java, 60231, Indonesia

3Department of Engineering Science, University of Electro-Communications (UEC Tokyo), Tokyo, 182-8585, Japan

4 Research Group of Sustainable Thermofluids, Mechanical Engineering, Sebelas Maret University, Jl. Ir. Sutami 36 A Kentingan, Surakarta, 57126, Indonesia

5 Chemistry Department, Sriwijaya University, Jl. Masjid Al Gazali, Bukit Lama, Kec. Ilir Bar. I, Kota Palembang, Sumatera Selatan, 30128, Indonesia

6 Chemistry Department, Universitas Negeri Yogyakarta, Jl. Colombo Yogyakarta No.1, Karang Malang, Caturtunggal, Kec. Depok, Kabupaten Sleman, Daerah Istimewa Yogyakarta 55281, Indonesia

View all affiliations
Received: 22 May 2025; Revised: 28 Jan 2026; Accepted: 16 Jun 2026; Available online: 13 Jul 2026; Published: 1 Sep 2026.
Editor(s): H Hadiyanto
Open Access Copyright (c) 2026 The Author(s). Published by Centre of Biomass and Renewable Energy (CBIORE)
Creative Commons License This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

Citation Format:
Abstract

This research conducted a molecular simulation of single N and double N/S doping into a carbon network. The simulation aimed to explain the effect of N and N/S doping, which was investigated experimentally by our previous research, and to prove the hypothesis that N and/or S replace a normal C site within the carbon crystal structure. Experimental data agree with the simulation result, as shown by the increasing ID/IG ratio in the Raman spectrum, which indicates defect formation after doping. Meanwhile, the XRD patterns of the doped carbon are similar to those of the undoped carbon. It suggests that the dopants N and/or S diffused and replaced the C atom from its normal site in the carbon crystal structure without forming new N and/or S-based compounds. The result is consistent with different dispersants investigated in this research, i.e., deionized water and ethanol. However, ethanol provided better dispersibility than water, resulting in a modified N/S carbon material with ethanol dispersant, NSCE, with a higher electrical conductivity of 23.74 x 10-1 Scm-1 than the N/S-modified carbon with water dispersion, NSCW, i.e., 5.97 x 10-1 Scm-1. The presence of defects increases the number of sites for charge carriers to migrate within the carbon network, making it a good electrode material for an LFP battery, with an initial charging capacity of 349.94 ± 79.04 mAh/g and an initial discharge capacity of 113.41 ± 12.59 mAh/g. The results reveal N/S-doped carbon as a sustainable candidate for lithium-ion batteries and other advanced energy storage technologies. 

Keywords: N-doped carbon; N/S-doped carbon; Molecular Simulation; Doping Dispersant
Funding: Universitas Sebelas Maret, Penelitian Kolaborasi Perguruan Tinggi Dalam Negeri (PKPTDN) contract No. 2277.1/UN27.22/PT.01.03/2022.

Article Metrics:

Article Info
Section: Original Research Article
Language : EN
Recent articles
Mathematical model to evaluate the effect of key operating conditions on proton exchange membrane fuel cell performance A multi-objective metaheuristic framework for reactive power market optimization in distributed renewable systems Tea (Camellia sinensis) processing residues: Thermochemical characterization of stalks and off-grade leaves for renewable energy More recent articles
Most cited articles
Improving the Efficiency of a Nuclear Power Plant Using a Thermoelectric Cogeneration System VCO Production from Fresh Old Coconut Bunch by Circulating and Pumping Method Evaluating the potential energy of a heliostat field and solar receiver of solar tower power plants in the southern region of Turkey Preliminary Investigation on Generation of Electricity Using Micro Wind Turbines Placed on A Car Promotion of Renewable Energy Sources in the European Union More cited articles
  1. Ahmed, F., Almutairi, G., Hasan, P. M. Z., Rehman, S., Kumar, S., Shaalan, N. M., Aljaafari, A., Alshoaibi, A., AlOtaibi, B., & Khan, K. (2023). Fabrication of a biomass-derived activated carbon-based anode for high-performance Li-Ion batteries. Micromachines, 14(1), 192 ; https://doi.org/10.3390/mi14010192
  2. Alouiz, I., Aqil, M., Dahbi, M., Amarouch, M. Y., & Mazouzi, D. (2024). Performance of high-energy storage activated carbon derived from olive pomace biomass as an anode material for sustainable lithium-ion batteries. Resources Chemicals and Materials, 4(2), 100086; https://doi.org/10.1016/j.recm.2024.11.001
  3. Berenjaghi, H. M., Mansouri, S., & Beheshtian, J. (2021). A DFT study on the potential application of pristine, B and N doped carbon nanocones in potassium-ion batteries. Journal of Molecular Modeling, 27(6), 168. https://doi.org/10.1007/s00894-021-04790-5
  4. Book, C. (2023). Overview of ethanol polarity. https://www.chemicalbook.com/article/overview-of-ethanol-polarity.htm. Accessed on 5 June 2026
  5. Chairunnisa, Miksik, F., Miyazaki, T., Thu, K., Miyawaki, J., Nakabayashi, K., Wijayanta, A. T., & Rahmawati, F. (2021). Development of biomass based-activated carbon for adsorption dehumidification. Energy Reports, 7, 5871-5884; https://doi.org/10.1016/j.egyr.2021.09.003
  6. Cheng, D., Zhao, Y., An, T., Wang, X., Zhou, H., & Fan, T. (2019). 3D interconnected crumpled porous carbon sheets modified with high-level nitrogen doping for high performance lithium sulfur batteries. Carbon, 154, 58-66; https://doi.org/10.1016/j.carbon.2019.07.094
  7. Duan, M., Zhu, F., Zhao, G., Hu, J., Zhang, H., Ren, G., Meng, Y., & Fan, Z. (2020). Nitrogen and sulfur co-doped mesoporous carbon derived from ionic liquid as high-performance anode material for sodium ion batteries. Microporous and Mesoporous Materials, 306, 110433; https://doi.org/10.1016/j.micromeso.2020.110433
  8. Elkholy, A. S., Yahia, M. S., Elnwawy, M. A., Gomaa, H. A., & Elzaref, A. S. (2023). Synthesis of activated carbon composited with Egyptian black sand for enhanced adsorption performance toward methylene blue dye. Scientific Reports, 13(1), 4209; https://doi.org/10.1038/s41598-023-28556-6
  9. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Barone, V., Petersson, G. A., Nakatsuji, H., Li, X., Caricato, M., Marenich, A. V., Bloino, J., Janesko, B. G., Gomperts, R., Mennucci, B., Hratchian, H. P., Ortiz, J. V., Izmaylov, A. F., Sonnenberg, J. L., Williams, Ding, F., Lipparini, F., Egidi, F., Goings, J., Peng, B., Petrone, A., Henderson, T., Ranasinghe, D., Zakrzewski, V. G., Gao, J., Rega, N., Zheng, G., Liang, W., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Throssell, K., Montgomery Jr., J. A., Peralta, J. E., Ogliaro, F., Bearpark, M. J., Heyd, J. J., Brothers, E. N., Kudin, K. N., Staroverov, V. N., Keith, T. A., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A. P., Burant, J. C., Iyengar, S. S., Tomasi, J., Cossi, M., Millam, J. M., Klene, M., Adamo, C., Cammi, R., Ochterski, J. W., Martin, R. L., Morokuma, K., Farkas, O., Foresman, J. B., & Fox, D. J. (2016). Gaussian 16 Rev. C.01. Wallingford, CT
  10. Han, D., Xiang, S., Cunha, J., Xie, Y., Zhou, M., Hou, Z., & Yin, H. (2024). Pre-lithiated silicon/carbon nanosphere anode with enhanced cycling ability and coulombic efficiency for lithium-ion batteries. Journal of Energy Storage, 79, 110183; https://doi.org/10.1016/j.est.2023.110183
  11. Hernández-Rentero, C., Marangon, V., Olivares-Marín, M., Gómez-Serrano, V., Caballero, Á., Morales, J., & Hassoun, J. (2020). Alternative lithium-ion battery using biomass-derived carbons as environmentally sustainable anode. Journal of Colloid and Interface Science, 573, 396-408; https://doi.org/10.1016/j.jcis.2020.03.092
  12. Khosravi, M., Bashirpour, N., & Nematpour, F. (2014). Synthesis of hard carbon as anode material for lithium ion battery. Advanced Materials Research, 829, 922-926; https://doi.org/10.4028/www.scientific.net/AMR.829.922
  13. Li, D., Zhang, L., Chen, H., Ding, L.-x., Wang, S., & Wang, H. (2015). Nitrogen-doped bamboo-like carbon nanotubes: promising anode materials for sodium-ion batteries. Chemical Communications, 51(89), 16045-16048; https://doi.org/10.1039/C5CC06266G
  14. Li, Y., Wang, G., Wei, T., Fan, Z., & Yan, P. (2016). Nitrogen and sulfur co-doped porous carbon nanosheets derived from willow catkin for supercapacitors. Nano Energy, 19, 165-175; https://doi.org/10.1016/j.nanoen.2015.10.038
  15. Liao, Y. (2006). Practical Electron Microscopy and Database. In (pp. 1412)
  16. Liu, Y., Qiao, Y., Wei, G., Li, S., Lu, Z., Wang, X., & Lou, X. (2018). Sodium storage mechanism of N, S co-doped nanoporous carbon: Experimental design and theoretical evaluation. Energy Storage Materials, 11, 274-281; https://doi.org/10.1016/j.ensm.2017.09.003
  17. Luo, X., Zhang, W., Han, Y., Chen, X., Zhu, L., Tang, W., Wang, J., Yue, T., & Li, Z. (2018). N,S co-doped carbon dots based fluorescent “on-off-on” sensor for determination of ascorbic acid in common fruits. Food Chemistry, 258, 214-221; https://doi.org/10.1016/j.foodchem.2018.03.032
  18. Ma, Y., Guo, Q., Yang, M., Wang, Y., Chen, T., Chen, Q., Zhu, X., Xia, Q., Li, S., & Xia, H. (2018). Highly doped graphene with multi-dopants for high-capacity and ultrastable sodium-ion batteries. Energy Storage Materials, 13, 134-141; https://doi.org/10.1016/j.ensm.2018.01.005
  19. Mokhatab, S., Poe, W. A., & Mak, J. Y. (2015). Chapter 9 - Sulfur Recovery and Handling. In S. Mokhatab, W. A. Poe, & J. Y. Mak (Eds.), Handbook of Natural Gas Transmission and Processing (Third Edition) (pp. 301-334). Boston: Gulf Professional Publishing
  20. Munir, M. A., Rahmawati, F., Jamal, J. A., Ibrahim, S., Said, M. M., & Ahmad, M. S. (2023). Inspecting histamine isolated from fish through a highly selective molecularly imprinted electrochemical sensor approach. ACS Omega, 8(14), 13352-13361; https://doi.org/10.1021/acsomega.3c00768
  21. Natalia, V., Rahmawati, F., Wulandari, A., & Purwanto, A. (2019). Graphite/Li2ZrO3 anode for a LiFePO4 battery. Chemical Papers, 73(3), 757-766; https://doi.org/10.1007/s11696-018-0626-0
  22. Qie, L., Chen, W.-M., Wang, Z.-H., Shao, Q.-G., Li, X., Yuan, L.-X., Hu, X.-L., Zhang, W.-X., & Huang, Y.-H. (2012). Nitrogen-doped porous carbon nanofiber webs as anodes for lithium ion batteries with a superhigh capacity and rate capability. Advanced materials (Deerfield Beach, Fla.), 24(15), 2047-2050; https:/doi.org/10.1002/adma.201104634
  23. Rahmawati, F., Amalia, A. F., Ridassepri, A. F., Nakamura, J., & Lee, Y. (2024). A Functional N/S-doped Carbon Electrode from a Carbonized Bagasse Activated with Water Vapor. Journal of Electrochemical Science and Technology, 15(4), 466-475; https://doi.org/10.33961/jecst.2024.00017
  24. Rahmawati, F., Triana, K., & and Hastuti, A. (2011). Photo- and electro-catalysis for solar disinfection of Escherichia coli-contaminated water using Ag–TiO2/graphite. Toxicological & Environmental Chemistry, 93(8), 1602-1612; https://doi.org/10.1080/02772248.2011.604322
  25. Rahmawati, F., Heliani, K. R., Wijayanta, A. T., Zainul, R., Wijaya, K., Miyazaki, T., & Miyawaki, J. (2023). Alkaline leaching-carbon from sugarcane solid waste for screen-printed carbon electrode. Chemical Papers, 77(6), 3399-3411; https://doi.org/10.1007/s11696-023-02712-8
  26. Rahmawati, F., Wahyuningsih, S., & Irianti, D. (2014). The Photocatalytic Activity of SiO2 -TiO2/Graphite and Its Composite with Silver and Silver Oxide. Bulletin of Chemical Reaction Engineering & Catalysis, 9(1), 45–52; https://doi.org/10.9767/bcrec.9.1.5374.45-52
  27. Ridassepri, A., Rahmawati, F., Raras Heliani, K., Somad, C., Miyawaki, J., & Wijayanta, A. (2020). Activated carbon from bagasse and its application for water vapor adsorption. Evergreen, 7, 409-416; https://doi.org/10.5109/4068621
  28. Ridassepri, A. F., Umejima, Y., & Nakamura, J. (2024). B-doped fullerene as a potential metal-free catalyst material for CO reduction reaction. The Journal of Physical Chemistry C, 128(23), 9513-9519; https://doi.org/10.1021/acs.jpcc.4c01468
  29. Rochman, R. A., Wahyuningsih, S., Ramelan, A. H., & Hanif, Q. A. (2019). Preparation of nitrogen and sulphur Co-doped reduced graphene oxide (rGO-NS) using N and S heteroatom of thiourea. IOP Conference Series: Materials Science and Engineering, 509(1), 012119; https://doi.org/10.1088/1757-899X/509/1/012119
  30. Romero-Anaya, A. J., Lillo-Ródenas, M. A., & Linares-Solano, A. (2015). Factors governing the adsorption of ethanol on spherical activated carbons. Carbon, 83, 240-249. https://doi.org/10.1016/j.carbon.2014.10.092
  31. Shahcheragh, S. K., Bagheri Mohagheghi, M. M., & Shirpay, A. (2023). Effect of physical and chemical activation methods on the structure, optical absorbance, band gap and urbach energy of porous activated carbon. SN Applied Sciences, 5(12), 313; https://doi.org/10.1007/s42452-023-05559-6
  32. Shi, K., Pang, X., & Zhitomirsky, I. (2016). Silver nanoparticle assembly on carbon nanotubes triggered by reductive surfactant coating. Materials Letters, 178, 128-131; https://doi.org/10.1016/j.matlet.2016.05.005
  33. Sood, P., Kim, K. C., & Jang, S. S. (2018). Electrochemical properties of boron-doped fullerene derivatives for lithium-ion battery applications. ChemPhysChem, 19(6), 753-758; https://doi.org/10.1002/cphc.201701171
  34. Stephens, P. J., Devlin, F. J., Chabalowski, C. F., & Frisch, M. J. (1994). Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. The Journal of Physical Chemistry, 98(45), 11623-11627; https://doi.org/10.1021/j100096a001
  35. Steudel, R. (2020). The Chemical Sulfur Cycle. In (pp. 11)
  36. Su, C., Gao, X., Liu, K., Dai, Y., Dong, H., Liu, Y., Zhu, J., Zhang, Q., He, H., & He, G. (2024). From lab to market: a review of commercialization and advances for binders in lithium-, zinc-, sodium-ion batteries. Nano Research Energy, 3, 2790-8119; https://doi.org/10.26599/NRE.2023.9120094
  37. Tang, H., Wang, M., Lu, T., & Pan, L. (2017). Porous carbon spheres as anode materials for sodium-ion batteries with high capacity and long cycling life. Ceramics International, 43(5), 4475-4482; https://doi.org/10.1016/j.ceramint.2016.12.098
  38. Wan, H., & Hu, X. (2019). Nitrogen/sulfur co-doped disordered porous biocarbon as high performance anode materials of lithium/sodium ion batteries. International Journal of Hydrogen Energy, 44(39), 22250-22262; https://doi.org/10.1016/j.ijhydene.2019.06.107
  39. Wang, L., Hu, L., Yang, W., Liang, D., Liu, L., Liang, S., Yang, C., Fang, Z., Dong, Q., & Deng, C. (2019). N/S-Co-doped porous carbon sheets derived from bagasse as high-performance anode materials for sodium-ion batteries. Nanomaterials, 9(9); https://doi.org/10.3390/nano9091203
  40. Wang, L., Wei, Z., Mao, M., Wang, H., Li, Y., & Ma, J. (2019). Metal oxide/graphene composite anode materials for sodium-ion batteries. Energy Storage Materials, 16, 434-454; https://doi.org/10.1016/j.ensm.2018.06.027
  41. Wu, J., Ihsan-Ul-Haq, M., Chen, Y., & Kim, J.-K. (2021). Understanding solid electrolyte interphases: Advanced characterization techniques and theoretical simulations. Nano Energy, 89, 106489; https://doi.org/10.1016/j.nanoen.2021.106489
  42. Wu, X., Ding, B., Zhang, C., Li, B., & Fan, Z. (2019). Self-activation of nitrogen and sulfur dual-doping hierarchical porous carbons for asymmetric supercapacitors with high energy densities. Carbon, 153, 225-233; https://doi.org/10.1016/j.carbon.2019.07.020
  43. Xiong, J., Pan, Q., Zheng, F., Xiong, X., Yang, C., Hu, D., & Huang, C. (2018). N/S Co-doped carbon derived from cotton as high performance anode materials for lithium ion batteries. Frontiers in chemistry, 6, 78; https://doi.org/10.3389/fchem.2018.00078
  44. Xu, X., Yuan, T., Zhou, Y., Li, Y., Lu, J., Tian, X., Wang, D., & Wang, J. (2014). Facile synthesis of boron and nitrogen-doped graphene as efficient electrocatalyst for the oxygen reduction reaction in alkaline media. International Journal of Hydrogen Energy, 39(28), 16043-16052; https://doi.org/10.1016/j.ijhydene.2013.12.079
  45. Yanbin, Y., Dameng, L., Dazhen, T., Wenhui, H., Shuheng, T., & Yao, C. (2008). A comprehensive model for evaluating coalbed methane reservoirs in China. Acta Geologica Sinica - English Edition, 82(6), 1253-1270; https://doi.org/10.1111/j.1755-6724.2008.tb00727.x
  46. Yuan, Y., Chen, Z., Yu, H., Zhang, X., Liu, T., Xia, M., Zheng, R., Shui, M., & Shu, J. (2020). Heteroatom-doped carbon-based materials for lithium and sodium ion batteries. Energy Storage Materials, 32, 65-90; https://doi.org/10.1016/j.ensm.2020.07.027
  47. Zhao, W., Wen, J., Zhao, Y., Wang, Z., Shi, Y., & Zhao, Y. (2020). Hierarchically porous carbon derived from biomass reed flowers as highly stable Li-Ion battery anode. Nanomaterials, 10(2); https://doi.org/10.3390/nano10020346
  48. Zheng, F., Yang, Y., & Chen, Q. (2014). High lithium anodic performance of highly nitrogen-doped porous carbon prepared from a metal-organic framework. Nature Communications, 5(1), 5261; https://doi.org/10.1038/ncomms6261
  49. Zhou, R., Tan, H., Gao, Y., Hou, Z., Du, X., & Zhang, B. (2022). Constructing resilient solid electrolyte interphases on carbon nanofiber film for advanced potassium metal anodes. Carbon, 186, 141-149; https://doi.org/10.1016/j.carbon.2021.10.023
  50. Zhu, T., & Voorhis, T. Van. (2021). Understanding the dipole moment of liquid water from a self-attractive hartree decomposition. The Journal of Physical Chemistry Letters, 12(1), 6–13; https://doi.org/10.1021/acs.jpclett.0c03300

Last update:

No citation recorded.

Last update: 2026-07-21 15:27:46

No citation recorded.