Density functional theory calculations have been used to calculate the ground state structure and oxygen and hydrogen adsorption properties of the pure and doped-iron nanoclusters. Small atomic clusters containing two to six atoms have been considered and a single Fe atom has replaced by a minor element i.e. Zr, Ti, and Sc. Doping of a minor element increases the cluster stability and octahedron Fe5Zr is the most stable structure within this study. Zr- and Sc-doped clusters have the highest oxygen and hydrogen adsorption energy. The electronic structure shows a strong hybridization between the metal 3d and oxygen 2p orbitals with a small contribution from metal 4s and 3p orbitals. Additionally, H s and metal 4s states form a new peak below the Fermi energy and a small modification is observed for 3d orbitals near the Fermi level. A small amount of Zr- and Sc-doping into the Fe-based alloys might improve the oxide film adherence.
- Nuclear Engineering Division
First-Principles Study of Atomic Hydrogen and Oxygen Adsorption on Doped-Iron Nanoclusters
Das, NK, & Shoji, T. "First-Principles Study of Atomic Hydrogen and Oxygen Adsorption on Doped-Iron Nanoclusters." Proceedings of the 2016 24th International Conference on Nuclear Engineering. Charlotte, North Carolina, USA. June 26–30, 2016. V001T03A015. ASME. https://doi.org/10.1115/ICONE24-60516
Download citation file: