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

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

Authors

  • Rizal Arifin Faculty of Engineering, Universitas Muhammadiyah Ponorogo, Jalan Budi Utomo No. 10, Ponorogo 63471 https://orcid.org/0000-0002-3917-9963
  • Fikrun Najib Muzakki Faculty of Engineering, Universitas Muhammadiyah Ponorogo, Jalan Budi Utomo No. 10, Ponorogo 63471 https://orcid.org/0009-0003-1886-7948
  • Yoyok Winardi Faculty of Engineering, Universitas Muhammadiyah Ponorogo, Jalan Budi Utomo No. 10, Ponorogo 63471
  • Ida Widaningrum Faculty of Engineering, Universitas Muhammadiyah Ponorogo, Jalan Budi Utomo No. 10, Ponorogo 63471 https://orcid.org/0000-0002-5396-5987
  • Zulkarnain Zulkarnain Department of Physics Education, Universitas Muhammadiyah Mataram, Jalan KH Ahmad Dahlan No. 1, Mataram 83127
  • Abdurrouf Abdurrouf Department of Physics, Brawijaya University, Jalan Veteran, Malang 65145 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 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 https://orcid.org/0000-0002-2911-7726
  • Darminto Darminto Department of Physics, Institut Teknologi Sepuluh Nopember, Kampus ITS Sukolilo, Surabaya 60111
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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

How to Cite

Rizal Arifin, Fikrun Najib Muzakki, Yoyok Winardi, Ida Widaningrum, Zulkarnain Zulkarnain, Abdurrouf Abdurrouf, Norhasnidawani Johari, Vannajan Sanghiran Lee, Darminto Darminto (2025). Investigation of Reaction Dynamics of Methane Reforming on Nickel Clusters Using Molecular Dynamics Simulations . Journal of Engineering and Technological Sciences, Vol. 57 No. 1 (2025): Vol. 57 No. 1 (2025): February, 66-77. https://doi.org/10.5614/j.eng.technol.sci.2025.57.1.5

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Author Biography

  • Fikrun Najib Muzakki, Faculty of Engineering, Universitas Muhammadiyah Ponorogo, Jalan Budi Utomo No. 10, Ponorogo 63471

    Department of Mechanical Engineering

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Date Log

Submitted
August 13, 2024
Accepted
January 9, 2025
Published
January 30, 2025

Keywords

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

Issue

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

Section

Articles

How to Cite

Investigation of Reaction Dynamics of Methane Reforming on Nickel Clusters Using Molecular Dynamics Simulations . (2025). Journal of Engineering and Technological Sciences, 57(1), 66-77. https://doi.org/10.5614/j.eng.technol.sci.2025.57.1.5