Theoretical Investigation of Fe and Al Surface Structure in the Case of H Adsorption using First Principles Calculation

Abstract

This study reports the investigation of Fe and Al surface structure in the case of hydrogen adsorption. We vary the surface structure of both molecules based on the Miller index, cell area, and the number of layers. We use the Miller index of (100), (110), and (111). Then we vary the cell area of 2 x 2, 3 x 3, and 4 x 4, and the number of layers from one to four layers. We calculate the adsorption energy of hydrogen interacts to each different surface structure. The results show that four layers is enough to study hydrogen adsorption on Fe and Al surface. Meanwhile, the selection of the cell area is not necessarily considered.