Investigation of Reaction Dynamics of Methane Reforming on Nickel Clusters Using Molecular Dynamics Simulations

Rizal Arifin; Fikrun Najib Muzakki; Yoyok Winardi; Ida Widaningrum; Zulkarnain Zulkarnain; Abdurrouf Abdurrouf; Norhasnidawani Johari; Vannajan Sanghiran Lee; Darminto Darminto

doi:10.5614/j.eng.technol.sci.2025.57.1.5

Investigation of Reaction Dynamics of Methane Reforming on Nickel Clusters Using Molecular Dynamics Simulations

Published: 2025-01-01 | DOI: 10.5614/j.eng.technol.sci.2025.57.1.5 | Vol 57, Issue 1 (2025) | Cited by: 3

Authors

Rizal Arifin

Faculty of Engineering, Universitas Muhammadiyah Ponorogo, Jalan Budi Utomo No. 10, Ponorogo 63471

ORCID: 0000-0002-3917-9963 · OpenAlex: A5027138508

Fikrun Najib Muzakki

Faculty of Engineering, Universitas Muhammadiyah Ponorogo, Jalan Budi Utomo No. 10, Ponorogo 63471

OpenAlex: A5106343988

Yoyok Winardi

Faculty of Engineering, Universitas Muhammadiyah Ponorogo, Jalan Budi Utomo No. 10, Ponorogo 63471

ORCID: 0000-0003-2569-5841 · OpenAlex: A5056917593

Ida Widaningrum

Faculty of Engineering, Universitas Muhammadiyah Ponorogo, Jalan Budi Utomo No. 10, Ponorogo 63471

ORCID: 0000-0002-5396-5987 · OpenAlex: A5046404023

Zulkarnain Zulkarnain

Department of Physics Education, Universitas Muhammadiyah Mataram, Jalan KH Ahmad Dahlan No. 1, Mataram 83127

ORCID: 0000-0002-6475-8959 · OpenAlex: A5100326180

Abdurrouf Abdurrouf

Department of Physics, Brawijaya University, Jalan Veteran, Malang 65145

OpenAlex: A5004280996

Norhasnidawani Johari

Malaysia-Japan International Institute of Technology, Universiti Teknologi Malaysia, Jalan Sultan Yahya Petra, Kuala Lumpur 54100

OpenAlex: A5109543138

Vannajan Sanghiran Lee

Centre of Excellence in Quantum Information Science and Technology (QIST), Department of Chemistry, Faculty of Science, Universiti Malaya, 50603, Kuala Lumpur

ORCID: 0000-0002-2911-7726 · OpenAlex: A5089269319

Darminto Darminto

Department of Physics, Institut Teknologi Sepuluh Nopember, Kampus ITS Sukolilo, Surabaya 60111

ORCID: 0000-0002-6269-9246 · OpenAlex: A5024039945

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Abstract

This study employed molecular dynamics simulations utilizing the ReaxFF force field to elucidate the mechanisms underlying methane decomposition and hydrogen generation on nickel clusters (Ni37, Ni55, and Ni80). The transformation of methane into valuable products, including carbon species and hydrogen molecules, is of considerable significance owing to the abundance of methane and its potential role as an atmospheric pollutant. The findings suggest that Ni37 clusters had the highest initial reactivity, although they deactivated swiftly; conversely, Ni55 and Ni80 exhibited more consistent reaction rates. The highest efficiency of hydrogen production per unit surface area was displayed by Ni55 clusters within 100,000 fs, demonstrating a balance between reactivity and stability. Methane dissociation on the Ni55 clusters occurred in multiple stages. Two distinct mechanisms for hydrogen formation were identified: simultaneous dissociation from methane and migration and the combination of hydrogen atoms on the cluster surface. Ni55 showed a substantially lower activation energy for methane dissociation at 0.5 eV than bulk nickel, suggesting a higher degree of reactivity. Conversely, the activation energy for hydrogen formation was 1.1 eV. These results highlight the potential of the Ni55 clusters as effective catalysts for hydrogen production and methane conversion

Keywords

activation energy; catalysis; hydrogen generation; methane decomposition; molecular dynamics; nickel cluster; ReaxFF force field

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Topics

Catalysts for Methane Reforming Primary

1.00

Catalysis › Chemical Engineering › Physical Sciences

Catalysis and Oxidation Reactions

1.00

Catalytic Processes in Materials Science

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2025

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Year	Citations
2026	1
2025	2

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Core Domains

Methane 0.75

level 2

Nickel 0.70

level 2

Molecular dynamics 0.64

level 2

Secondary Topics

Dynamics (music) 0.60 Materials science 0.39 Chemistry 0.36 Chemical physics 0.34 Metallurgy 0.26 Physics 0.21 Computational chemistry 0.20

Institution Network

Muhammadiyah University of Ponorogo ID
Rizal Arifin · Fikrun Najib Muzakki · Yoyok Winardi · Ida Widaningrum
University of Muhammadiyah Mataram ID
Zulkarnain Zulkarnain
University of Brawijaya ID
Abdurrouf Abdurrouf
University of Kuala Lumpur MY
Norhasnidawani Johari
University of Malaya MY
Vannajan Sanghiran Lee
Institut Teknologi Sepuluh Nopember ID
Darminto Darminto

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[ref-1] Abild-Pedersen, F., Lytken, O., Engbæk, J., Nielsen, G., Chorkendorff, I., & Nørskov, J. K. (2005). Methane activation on Ni(111): Effects of poisons and step defects. Surface Science, 590(2), 127–137. https://doi.org/10.1016/j.susc.2005.05.057 DOI: 10.1016/j.susc.2005.05.057

[ref-2] Aljaradin, M. (2012). Environmental Impact of Municipal Solid Waste Landfills in Semi-Arid Climates—Case Study – Jordan. The Open Waste Management Journal, 5(1), 28–39. https://doi.org/10.2174/1876400201205010028 DOI: 10.2174/1876400201205010028

[ref-3] Arifin, R., Zulkarnain, Abdurrouf, Winardi, Y., Riyanto, D., & Darminto (2024). Enhanced Production of Hydrogen via Catalytic Methane Decomposition on a Pt7-Ni (110) Substrate: A Reactive Molecular Dynamics Investigation. Clean Energy, 8(2), 168–176. https://doi.org/10.1093/ce/zkae017 DOI: 10.1093/ce/zkae017

[ref-4] Arifin, R., & Darminto, D. (2023). CH4dehydrogenation and H2formation on a Pt(100) Surface: An Insight From the Reactive Molecular Dynamics Simulations. New Journal of Chemistry, 47(24), 11444–11449. https://doi.org/10.1039/d3nj00693j DOI: 10.1039/d3nj00693j

[ref-5] Arifin, R., Shibuta, Y., Shimamura, K., & Shimojo, F. (2015). First Principles Calculation of CH4 Decomposition on Nickel (111) Surface. The European Physical Journal B, 88(11). https://doi.org/10.1140/epjb/e2015-60557-7 DOI: 10.1140/epjb/e2015-60557-7

[ref-6] Arifin, R., Winardi, Y., Zulkarnain, Abdurrouf, Darminto, Johari, N., & Selamat, A. (2025). Reactive Molecular Simulations of Catalytic Methane Decomposition on Ni (1 1 0) Surface. Chemical Engineering & Technology, 48(1), e202300445. https://doi.org/10.1002/ceat.202300445 DOI: 10.1002/ceat.202300445

[ref-7] Bebelis, S., Zeritis, A., Tiropani, C., & Neophytides, S. G. (2000). Intrinsic Kinetics of the Internal Steam Reforming of CH4over a Ni−YSZ−Cermet Catalyst−Electrode. Industrial & Engineering Chemistry Research, 39(12), 4920–4927. https://doi.org/10.1021/ie000350u DOI: 10.1021/ie000350u

[ref-8] Casey, J. A., Cushing, L., Depsky, N., & Morello‐Frosch, R. (2021). Climate Justice and California’s Methane Superemitters: Environmental Equity Assessment of Community Proximity and Exposure Intensity. Environmental Science & Technology, 55(21), 14746–14757. https://doi.org/10.1021/acs.est.1c04328 DOI: 10.1021/acs.est.1c04328

[ref-9] Chen, Q., & Lua, A. C. (2020). Synthesis of Electroless Ni Catalyst Supported On SBA ‐15 for Hydrogen and Carbon Production by Catalytic Decomposition of Methane. International Journal of Energy Research, 45(2), 2810–2823. https://doi.org/10.1002/er.5975 DOI: 10.1002/er.5975

[ref-10] Chenoweth, K., van Duin, A. C. T., & Goddard, W. A. (2008). ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation. The Journal of Physical Chemistry A, 112(5), 1040–1053. https://doi.org/10.1021/jp709896w DOI: 10.1021/jp709896w

[ref-11] Dipu, A. L. (2021). Methane Decomposition Into Co x ‐free Hydrogen Over a Ni‐based Catalyst: An Overview. International Journal of Energy Research, 45(7), 9858–9877. https://doi.org/10.1002/er.6541 DOI: 10.1002/er.6541

[ref-12] Doye, J. P. K. , & J. Wales, D. (1998). Global minima for transition metal clusters described by Sutton–Chen potentials. New Journal of Chemistry, 22(7), 733–744. https://doi.org/10.1039/A709249K DOI: 10.1039/a709249k

[ref-13] Fujimoto, Y., & Ohba, T. (2022). Size-Dependent Catalytic Hydrogen Productionviamethane Decomposition and Aromatization at a Low-Temperature Using Co, Ni, Cu, Mo, and Ru Nanometals. Physical Chemistry Chemical Physics, 24(47), 28794–28803. https://doi.org/10.1039/d2cp03713k DOI: 10.1039/d2cp03713k

[ref-14] Gallego-Villada, L. A., Perez-Sena, W. Y., Sánchez-Velandia, J. E., Cueto, J., del Mar Alonso-Doncel, M., Wärmå, J., Mäki-Arvela, P., Alarcón, E. A., Serrano, D. P., & Murzin, D. Yu. (2024). Synthesis of dihydrocarvone over dendritic ZSM-5 Zeolite: A comprehensive study of experimental, kinetics, and computational insights. Chemical Engineering Journal, 498, 155377. https://doi.org/10.1016/j.cej.2024.155377 DOI: 10.1016/j.cej.2024.155377

[ref-15] Gamal, A., Eid, K., Kumar, D., & Kumar, A. (2021). Catalytic Methane Decomposition to Carbon Nanostructures and COx-Free Hydrogen: A Mini-Review. Nanomaterials, 11(5), 1226. https://doi.org/10.3390/nano11051226 DOI: 10.3390/nano11051226

[ref-16] Harbin, H., Unruh, D. K., Casadonte, D. J., & Khatib, S. J. (2023). Sonochemically Prepared Ni-Based Perovskites as Active and Stable Catalysts for Production of COx-Free Hydrogen and Structured Carbon. ACS Catalysis, 13(7), 4205–4220. https://doi.org/10.1021/acscatal.2c05672 DOI: 10.1021/acscatal.2c05672

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