UNIVERSITAS AIRLANGGA



Detail Article

Jurnal Fisika dan Terapannya

ISSN 9 772337 300009

Vol. 3 / No. 3 / Published : 2015-12

Order : 6, and page :61 - 87

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Original Article :

Analisis perturbasi geometri pada proses disosiasi molekul o2 oleh katalis atom fe dengan metode density functional theory

Author :

  1. Bandiyah Sri Aprillia*1
  2. Adri Supardi*2
  3. Herlik Wibowo*3
  1. Mahasiswa Fakultas Sains dan Teknologi
  2. Dosen Fakultas Sains dan Teknologi
  3. Dosen Fakultas Sains dan Teknologi

Abstract :

Density Functional Theory (DFT) is a method to calculate energy based on thecharge density. DFT used Kohn-Sham equation which was the numerical equation ofSchrodinger equation. The purpose of this research was to analyze the effect of geometryperturbation in dissociation mechanism by Fe atom toward molecular structure, vibrationfrequency, and dissociation energy of O2. The calculations were performed by DFT methodand basis-set of 6-31G(d). The result obtained by this research was the energy leveldiagram of O2 molecule toward inter-atomic distances. The result showed that both oxygenatoms no longer interact with each other at the distance R = 2,8 Å. The O2 dissociationenergy by catalyst Fe atom obtained was 0,30 eV.

Keyword :

DFT, dissociation Fe-O2, vibration frequency, electronic structure,


References :

J .W. GADZUK and S. HOLLOWAY,(1985) On the dissociation of diatomic molecules at metal surfaces vol.3 : journal of chemical physics letters

Parr, Robert G.,(1989) Density-Functional Theory of Atoms and Molecules Book : Oxford University Press, Inc.

Prabowo, Eko, Wahyu, Aji,(2010) Studi Energi Adsorbsi O2 dan OH Pada Paduan Pd-Cu Sebagai Katalis Fuel Cell Hidrogen dengan Metode Ab Initio Skripsi : Departemen Fisika, Universitas Airlangga





Archive Article

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Volume : 3 / No. : 3 / Pub. : 2015-12
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  6. Analisis Perturbasi Geometri Pada Proses Disosiasi Molekul O2 Oleh Katalis Atom Fe Dengan Metode Density Functional Theory
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