D-band Center Theory for the Case of Hydrogen Atom Adsorption on Fe(100) and Al(100) Surfaces: A Density Functional Study

Wahyu Aji Eko Prabowo, Nikmatul Khoiroh, Satriyaji Wibisono, Adri Supardi

Research output: Contribution to journalConference articlepeer-review

4 Citations (Scopus)

Abstract

The adsorption process occurs in technology that involves the surface. This study aims at investigating the adsorption of hydrogen atom on iron (Fe) and aluminium (Al) surfaces by using d-band center theory based-on density functional theory (DFT) method. DBC theory has proven very useful to understand the formation bond and the tendency of reactivity of transition metal which can learn by electronic structure system. This study obtained electronic structure system which is described by projected density of states (PDOS) using a system that consist of hydrogen atom adsorbed on Fe and Al surfaces. The result of PDOS used to explain the results of adsorption energy. The antibonding states on Fe surface were unfilled, meanwhile on Al surface were filled. Those results was suitable with the adsorption energy calculation results which showed that the bond between hydrogen and Fe surface was stronger than the bond between hydrogen and Al surface.

Original languageEnglish
Article number012011
JournalJournal of Physics: Conference Series
Volume1445
Issue number1
DOIs
Publication statusPublished - 27 Jan 2020
EventInternational Symposium on Nanoscience and Nanotechnology in Life Sciences 2017, ISNNLS 2017 - Surabaya, Indonesia
Duration: 28 Nov 201729 Nov 2017

Keywords

  • Adsorption energy
  • Al(100) surface
  • DFT
  • Fe(100) surface
  • d-band center theory

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