DFT Studies of NH3 Adsorption on Graphene-Supported NixMy (M=Pt and Rh; x=2–6; y=0–4)

Authors

  • Alfani Yusuf PLN Nusantara Power UMRO, Jl. Pluit Karang Ayu Barat No 1, 14450 Jakarta, Indonesia
  • Adhitya Gandaryus Saputro Quantum and Nano Technology Research Group, Faculty of Industrial Technology, Institut Teknologi Bandung, 40132 Bandung, Indonesia
  • Muhammad Haris Mahyuddin Quantum and Nano Technology Research Group, Faculty of Industrial Technology, Institut Teknologi Bandung, 40132 Bandung, Indonesia

Keywords:

Density Functional Theory, Ammonia Adsorption, Nickel Cluster, Catalysis

Abstract

This study investigates the adsorption of ammonia (NH₃) on bimetallic NixMy-G (M = Pt, Rh; x = 2-6, y = 0-4) clusters supported on graphene using Density Functional Theory (DFT) calculations. The primary goal is to understand the structural stability and adsorption characteristics of these bimetallic clusters as potential catalysts for NH₃ decomposition, which plays a crucial role in hydrogen production. The results show that the substitution of nickel (Ni) atoms with platinum (Pt) or rhodium (Rh) improves the structural stability of the catalyst clusters, with Rh-based clusters showing greater stability than Pt-based ones. Furthermore, NH₃ adsorption tends to occur predominantly on Pt atoms in the NixPty clusters and on Ni atoms in the NixRhy clusters. The strongest adsorption is observed in Ni4Pt2-G, indicating its high potential as a catalyst. Overall, the incorporation of Pt and Rh into Ni clusters enhances both stability and adsorption properties, positioning these bimetallic systems as promising candidates for further exploration in catalytic ammonia decomposition.

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Published

2025-01-20

How to Cite

Yusuf, A., Saputro, A. G., & Mahyuddin, M. H. (2025). DFT Studies of NH3 Adsorption on Graphene-Supported NixMy (M=Pt and Rh; x=2–6; y=0–4). ITB Graduate School Conference, 4(1). Retrieved from https://gcs.itb.ac.id/proceeding-igsc/index.php/igsc/article/view/231

Issue

Vol. 4 No. 1 (2024)

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Articles

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