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

Authors

Rizal Arifin
rarifin@umpo.ac.id
Faculty of Engineering, Universitas Muhammadiyah Ponorogo, Jalan Budi Utomo No. 10, Ponorogo 63471, Indonesia https://orcid.org/0000-0002-3917-9963
Fikrun Najib Muzakki Faculty of Engineering, Universitas Muhammadiyah Ponorogo, Jalan Budi Utomo No. 10, Ponorogo 63471, Indonesia https://orcid.org/0009-0003-1886-7948
Yoyok Winardi Faculty of Engineering, Universitas Muhammadiyah Ponorogo, Jalan Budi Utomo No. 10, Ponorogo 63471, Indonesia
Ida Widaningrum Faculty of Engineering, Universitas Muhammadiyah Ponorogo, Jalan Budi Utomo No. 10, Ponorogo 63471, Indonesia https://orcid.org/0000-0002-5396-5987
Zulkarnain Zulkarnain Department of Physics Education, Universitas Muhammadiyah Mataram, Jalan KH Ahmad Dahlan No. 1, Mataram 83127, Indonesia
Abdurrouf Abdurrouf Department of Physics, Brawijaya University, Jalan Veteran, Malang 65145, Indonesia https://orcid.org/0000-0003-0622-5158
Norhasnidawani Johari Malaysia-Japan International Institute of Technology, Universiti Teknologi Malaysia, Jalan Sultan Yahya Petra, Kuala Lumpur 54100, Malaysia https://orcid.org/0000-0002-0359-7637
Vannajan Sanghiran Lee Centre of Excellence in Quantum Information Science and Technology (QIST), Department of Chemistry, Faculty of Science, Universiti Malaya, 50603, Kuala Lumpur, Malaysia https://orcid.org/0000-0002-2911-7726
Darminto Darminto Department of Physics, Institut Teknologi Sepuluh Nopember, Kampus ITS Sukolilo, Surabaya 60111, Indonesia

Vol. 57 No. 1 (2025): Vol. 57 No. 1 (2025): February

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Accepted January 9, 2025

Published January 30, 2025

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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

Arifin, R., Muzakki, F. N., Winardi, Y., Widaningrum, I., Zulkarnain, Z., Abdurrouf, A., Johari, N., Lee, V. S., & Darminto, D. (2025). Investigation of Reaction Dynamics of Methane Reforming on Nickel Clusters Using Molecular Dynamics Simulations . Journal of Engineering and Technological Sciences, 57(1), 66–77. https://doi.org/10.5614/j.eng.technol.sci.2025.57.1.5

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