The investigation in bonding of hydrogen on the B2TiFe (001) and (110) surfaces

Abstract

In order to understand physical and chemical effects in the hydrogen adsorption on the transition metal alloys surfaces, we investigated the B2 TiFe (001) and (110) surfaces with hydrogen in the different adsorbate sites using the full-potential linearized augmented plane wave (FLAPW) method. The influence of hydrogen on magnetic properties of the B2-TiFe (001) surface is analyzed. For the fully relaxed surface interacting with hydrogen, the driving bonding mechanisms for different adsorption sites are discussed. A microscopic explanation of the local surface reactivity is given.