CH<sub>4</sub>dehydrogenation and H<sub>2</sub>formation on a Pt(100) surface: an insight from the reactive molecular dynamics simulations

Arifin, Rizal; Darminto, Darminto

doi:10.1039/d3nj00693j

New J. Chem.

2023

DOI: 10.1039/d3nj00693j

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CH₄dehydrogenation and H₂formation on a Pt(100) surface: an insight from the reactive molecular dynamics simulations

Rizal Arifin

Darminto Darminto

Abstract: Many research initiatives are now dedicated to efficient methods of COx-free H2 production. In this study, we investigated the process of CH4 molecule dissociation on a Pt (100) surface using...

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2024

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Enhanced production of hydrogen via catalytic methane decomposition on a Pt7-Ni (110) substrate: a reactive molecular dynamics investigation

Arifin,

Zulkarnain,

Abdurrouf

et al. 2024

Clean Energy

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Numerous researchers in the energy field are engaged in a competitive race to advance hydrogen as a clean and environmentally friendly fuel. Studies have been conducted on the different aspects of hydrogen, including its production, storage, transportation and utilization. The catalytic methane decomposition technique for hydrogen production is an environmentally friendly process that avoids generating carbon dioxide gas, which contributes to the greenhouse effect. Catalysts play a crucial role in facilitating rapid, cost-effective and efficient production of hydrogen using this technique. In this study, reactive molecular dynamics simulations were employed to examine the impact of Pt7 cluster decoration on the surface of a Ni (110) catalyst, referred to as Pt7-Ni (110), on the rates of methane dissociation and molecular hydrogen production. The reactive force field was employed to model the atomic interactions that enabled the formation and dissociation of chemical bonds. Our reactive molecular dynamics simulations using the Pt7-Ni (110) catalyst revealed a notable decrease in the number of methane molecules, specifically ~11.89 molecules per picosecond. The rate was approximately four times higher than that of the simulation system utilizing a Ni (110) catalyst and approximately six times higher than that of the pure methane, no-catalyst system. The number of hydrogen molecules generated during a simulation period of 150 000 fs was greater on the Pt7-Ni (110) surface than in both the Ni (110) and pure methane systems. This was due to the presence of numerous dissociated hydrogen atoms on the Pt7-Ni (110) surface.

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Enhanced production of hydrogen via catalytic methane decomposition on a Pt7-Ni (110) substrate: a reactive molecular dynamics investigation

Arifin,

Zulkarnain,

Abdurrouf

et al. 2024

Clean Energy

View full text Add to dashboard Cite

show abstract

The oxygen plasma etching behavior onto diamond-like carbon coating for micro-texturing: Experimental and molecular dynamics study

Yunata,

Suaebah,

Arifin

2024

MRS Communications

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CH₄dehydrogenation and H₂formation on a Pt(100) surface: an insight from the reactive molecular dynamics simulations

Abstract: Many research initiatives are now dedicated to efficient methods of COx-free H2 production. In this study, we investigated the process of CH4 molecule dissociation on a Pt (100) surface using...

Cited by 2 publications

References 41 publications

Enhanced production of hydrogen via catalytic methane decomposition on a Pt7-Ni (110) substrate: a reactive molecular dynamics investigation

Enhanced production of hydrogen via catalytic methane decomposition on a Pt7-Ni (110) substrate: a reactive molecular dynamics investigation

The oxygen plasma etching behavior onto diamond-like carbon coating for micro-texturing: Experimental and molecular dynamics study

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CH4dehydrogenation and H2formation on a Pt(100) surface: an insight from the reactive molecular dynamics simulations

Abstract: Many research initiatives are now dedicated to efficient methods of COx-free H2 production. In this study, we investigated the process of CH4 molecule dissociation on a Pt (100) surface using...

Cited by 2 publications

References 41 publications

Enhanced production of hydrogen via catalytic methane decomposition on a Pt7-Ni (110) substrate: a reactive molecular dynamics investigation

Enhanced production of hydrogen via catalytic methane decomposition on a Pt7-Ni (110) substrate: a reactive molecular dynamics investigation

The oxygen plasma etching behavior onto diamond-like carbon coating for micro-texturing: Experimental and molecular dynamics study

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CH₄dehydrogenation and H₂formation on a Pt(100) surface: an insight from the reactive molecular dynamics simulations