Comparative molecular dynamics study of the temperature-dependent performance of NiFe and graphite catalysts in methane decomposition for hydrogen production

Mauludi Ariesto Pamungkas; Azizul Abuhanifa; Akhmad Wahyudianto; Farid Surya Farista; Siti Mariyah Ulfa; Djoko Herry Santjojo; Ach Agus Dardiri

doi:10.1093/ce/zkaf050

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Comparative molecular dynamics study of the temperature-dependent performance of NiFe and graphite catalysts in methane decomposition for hydrogen production

更新时间：2026-02-06

- Comparative molecular dynamics study of the temperature-dependent performance of NiFe and graphite catalysts in methane decomposition for hydrogen production
- Comparative molecular dynamics study of the temperature-dependent performance of NiFe and graphite catalysts in methane decomposition for hydrogen production
- 清洁能源（英文） 2025年第6期
- 作者机构：
  
  1. Department of Physics, Universitas Brawijaya
  2. Department of Chemistry, Universitas Brawijaya
- 作者简介：
- 基金信息：
  
  The authors gratefully acknowledge the financial support provided by Universitas Brawijaya through research grant contract number 00140.2/UN10.A0501/B/PT.01.03.2/2024.
- DOI：10.1093/ce/zkaf050
  中图分类号：
- 纸质出版：2025
- 稿件说明：
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Mauludi Ariesto Pamungkas, Azizul Abuhanifa, Akhmad Wahyudianto, 等. Comparative molecular dynamics study of the temperature-dependent performance of NiFe and graphite catalysts in methane decomposition for hydrogen production[J]. 清洁能源（英文）, 2025,(6).

Mauludi Ariesto Pamungkas, Azizul Abuhanifa, Akhmad Wahyudianto, Farid Surya Farista, Siti Mariyah Ulfa, Djoko Herry Santjojo, Ach Agus Dardiri, Comparative molecular dynamics study of the temperature-dependent performance of NiFe and graphite catalysts in methane decomposition for hydrogen production, Clean Energy, Volume 9, Issue 6, December 2025, Pages 208–218, https://doi.org/10.1093/ce/zkaf050
Mauludi Ariesto Pamungkas, Azizul Abuhanifa, Akhmad Wahyudianto, 等. Comparative molecular dynamics study of the temperature-dependent performance of NiFe and graphite catalysts in methane decomposition for hydrogen production[J]. 清洁能源（英文）, 2025,(6). DOI： 10.1093/ce/zkaf050.

Mauludi Ariesto Pamungkas, Azizul Abuhanifa, Akhmad Wahyudianto, Farid Surya Farista, Siti Mariyah Ulfa, Djoko Herry Santjojo, Ach Agus Dardiri, Comparative molecular dynamics study of the temperature-dependent performance of NiFe and graphite catalysts in methane decomposition for hydrogen production, Clean Energy, Volume 9, Issue 6, December 2025, Pages 208–218, https://doi.org/10.1093/ce/zkaf050 DOI：

摘要

Abstract

A comparative study of methane decomposition processes using NiFe catalyst

representing the transition metal group known for its ability to reduce activation energy

and graphite catalyst

representing carbon materials with diverse morphologies and abundant natural availability

was conducted using molecular dynamics simulations. The simulation findings suggest that a 100 K temperature increment results in only a very slight increase in the diffusion rate. The NiFe catalyst outperforms graphite in methane decomposition by providing both faster decomposition kinetics and significantly enhanced diffusion of carbon and hydrogen atoms. Nevertheless

the accumulation of these atomic species on the catalyst surface leads to the blockage of active sites and a decrease in catalytic activity. The activation energy required for the methane gas decomposition process with the NiFe catalyst is 0.20 eV

while with the graphite catalyst

it is 0.72 eV. In the methane gas decomposition process with NiFe catalyst

no CH

CH2

and CH3 bonds were found

indicating that methane decomposes directly and completely into hydrogen and carbon atoms separately. Meanwhile

with the graphite catalyst

the decomposition of CH4 into simpler compounds (CH

CH2

and CH3) was observed.

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