CH4 dehydrogenation and H2 formation on a Pt(100) surface: an insight from the reactive molecular dynamics simulations

Rizal Arifin*, None Darminto

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

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 ReaxFF-based molecular dynamics simulations. On the Pt(100) surface, we observed that H atoms dissociated one by one from the CH4 molecule. The C atoms then entered the subsurface and formed carbon chains with other carbon atoms or fragments of CH3, CH2, and CH. The formation of carbon chains degrades the surface structure of the Pt. The Pt atoms that emerged on the surface subsequently became extremely active and formed bonds with the dissociated H atoms before being liberated from the substrate. HPt, H2Pt, H3Pt, H3Pt2, H4Pt2, CH4Pt2, and CH5Pt are examples of molecules formed from the Pt, H, and C atoms. During the simulation process, approximately 25% of all the H atoms progressively formed H2 molecules. The results of our reactive molecular dynamics simulations confirmed that the Pt(100) surface is a possible catalyst for the synthesis of H2 molecules.

Original languageEnglish
Pages (from-to)11444-11449
Number of pages6
JournalNew Journal of Chemistry
Volume47
Issue number24
DOIs
Publication statusPublished - 26 May 2023

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