Rizal Arifin, Abdurrouf, Zulkarnain, Ida Widaningrum, Yoyok Winardi, Norhasnidawani Johari, Darminto
This investigation examines the catalytic properties and structural alterations of Pt80 and Ni20Pt60 clusters during CH4 dissociation and H2 production at 2000 K via reactive molecular simulations. Ni20Pt60 demonstrates an enhanced initial catalytic performance due to more robust CH4 adsorption (− 3.2 eV for H and − 12.0 eV for C), resulting in accelerated dissociation rates compared to Pt80. Despite transitioning to a liquid state at elevated temperatures, Ni20Pt60 maintains its structural stability. Conversely, Pt80 retains partial crystallinity but experiences substantial degradation as carbon atoms diffuse into the cluster’s subsurface, leading to structural changes of the active sites. The bimetallic Ni20Pt60 cluster exhibits stability and a higher initial catalytic efficacy, making it a promising candidate for methane decomposition and hydrogen generation, particularly in the initial stages of the reaction. Further research should focus on optimizing the Ni/Pt ratio and examining support materials to enhance the thermal stability and long-term catalytic performance. © The Author(s), under exclusive licence to The Materials Research Society 2025.
Department of Mechanical Engineering, Universitas Muhammadiyah Ponorogo, Jl. Budi Utomo No. 10, Ponorogo, 63471, Indonesia; Department of Physics, Brawijaya University, Jl. Veteran, Malang, 65145, Indonesia; Department of Physics Education, Universitas Muhammadiyah Mataram, Jl. KH Ahmad Dahlan No. 1, Mataram, 83115, Indonesia; Department of Informatics Engineering, Universitas Muhammadiyah Ponorogo, Jl. Budi Utomo No. 10, Ponorogo, 63471, Indonesia; Malaysia-Japan International Institute of Technology, Universiti Teknologi Malaysia, Jalan Sultan Yahya Petra, Kuala Lumpur, 54100, Malaysia; Department of Physics, Institut Teknologi Sepuluh Nopember, Kampus ITS Sukolilo, Surabaya, 60111, Indonesia
