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

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.