First-principles study of atomic hydrogen and oxygen adsorption on doped-iron nanoclusters

Nishith K. Das, T. Shoji

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)


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.

Original languageEnglish
Title of host publicationOperations and Maintenance, Aging Management and Plant Upgrades; Nuclear Fuel, Fuel Cycle, Reactor Physics and Transport Theory; Plant Systems, Structures, Components and Materials; I and C, Digital Controls, and Influence of Human Factors
PublisherAmerican Society of Mechanical Engineers (ASME)
ISBN (Print)9784888982566
Publication statusPublished - 2016
Event2016 24th International Conference on Nuclear Engineering, ICONE 2016 - Charlotte, United States
Duration: 2016 Jun 262016 Jun 30

Publication series

NameInternational Conference on Nuclear Engineering, Proceedings, ICONE


Other2016 24th International Conference on Nuclear Engineering, ICONE 2016
Country/TerritoryUnited States

ASJC Scopus subject areas

  • Nuclear Energy and Engineering


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