Simulasi Adsorpsi Atom Sulfur (S) pada Permukaan Atom Besi (Fe) dengan Variasi Temperatur Menggunakan Metode Dinamika Molekuler

Allo, Yosiana Ria Donna and Risanti, Doty Dewi and Sahputra, Iwan Halim (2021) Simulasi Adsorpsi Atom Sulfur (S) pada Permukaan Atom Besi (Fe) dengan Variasi Temperatur Menggunakan Metode Dinamika Molekuler. Undergraduate thesis, Institut Teknologi Sepuluh Nopember.

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Abstract

Adsorpsi merupakan salah satu proses mikrokinetik di permukaan. Sebagai studi awal untuk mengetahui pengaruh temperatur terhadap kestabilan interaksi adsorbat - substrat di permukaan, dilakukan simulasi adsorpsi sulfur (S) pada permukaan Fe (110) dengan variasi temperatur 353 K, 373 K dan 398 K menggunakan program dinamika molekuler LAMMPS (Large Scale Atomic/Molecular Massively Parallel Simulator) dan divisualisasikan menggunakan OVITO (The Open Visualization Tool). Terjadi adsorpsi eksotermik terhadap atom S di lokasi hollow, bridge, dan top. Lokasi adsorpsi yang paling stabil dan sesuai untuk sulfur pada permukaan Fe (110) adalah hollow site, ditunjukkan dari energi total -11115,806 eV dengan ketinggian atom sulfur 4,017 Å dari permukaan Fe. Temperatur mempengaruhi kestabilan ikatan sulfur di permukaan Fe, adsorpsi semakin lemah dengan peningkatan temperatur. Dihasilkan energi adsorpsi -6,640 eV, -6,579 eV, dan -1,841 eV pada sistem dengan temperatur 353 K, 373 K, dan 398 K berurutan. Terjadi perubahan jarak atom Fe-Fe setelah adsorpsi atom sulfur, yang sesuai dengan eksperimen dan analisis DFT pada penelitian-penelitian sebelumnya
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Adsorption is a microkinetic process on the surface. As a preliminary study to investigate the effect of temperature on the interaction stability between the adsorbate ₋ substrate on the surface, the adsorption of sulfur (S) on Fe (110) was carried out using molecular dynamics program LAMMPS (Large Scale Atomic/Molecular Massively Parallel Simulator) at 353 K, 373 K, and 398 K, and visualized using OVITO (The Open Visualization Tool). S is adsorbed in the hollow, bridge, and top site. The most favorable adsorption location for sulfur on the Fe (110) is a hollow site, shown from the total energy of -11115.806 eV with perpendicular height of 4.017 Å above the Fe surface. The Fe-S bonding stability was affected by temperature, where the adsorption is getting weaker with increasing temperature. The adsorption energies were determined to be -6.640 eV, -6.579 eV, and -1.841 eV for systems of 353 K, 373 K, and 398 K, respectively. It was found that Fe-Fe distance changes after sulfur adsorption on the surface, which was consistent with previous studies using DFT analysis and experiments.

Item Type:	Thesis (Undergraduate)
Subjects:	Q Science > QC Physics Q Science > QC Physics > QC162 Adsorption and absorption
Divisions:	Faculty of Industrial Technology and Systems Engineering (INDSYS) > Physics Engineering > 30201-(S1) Undergraduate Thesis
Depositing User:	Yosiana Ria Donna
Date Deposited:	09 Mar 2021 07:10
Last Modified:	09 Mar 2021 07:10
URI:	http://repository.its.ac.id/id/eprint/83935

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