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Original Paper
An ab initio study of hydrogen adsorption on the (020) surface of α-Pu
Article first published online: 29 JUN 2010
DOI: 10.1002/pssb.201046072
Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Islam, M. F. and Ray, A. K. (2011), An ab initio study of hydrogen adsorption on the (020) surface of α-Pu. Phys. Status Solidi B, 248: 193–202. doi: 10.1002/pssb.201046072
Publication History
- Issue published online: 12 JAN 2011
- Article first published online: 29 JUN 2010
- Manuscript Accepted: 17 MAY 2010
- Manuscript Revised: 1 MAY 2010
- Manuscript Received: 8 FEB 2010
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Keywords:
- density functional theory;
- hydrogen adsorption;
- plutonium
Abstract
Atomic hydrogen adsorptions on the (020) surface of α-Pu and the effects of surface relaxation on adsorption properties have been studied using a relativistic extension of the full-potential augmented plane wave with local orbital basis method. The surface has been modeled by a four-layer periodic slab consisting of 32 Pu atoms with a layer by layer anti-ferromagnetic arrangement. The adsorption properties for four different adsorption sites, namely the top, hollow, short bridge and long bridge sites have been investigated in detail. All computations have been carried out at two different theoretical levels, namely the scalar relativistic level without spin–orbit interaction (SR-NSO) and the fully relativistic level with spin–orbit interaction (FR-SO). The effect of relaxation has also been studied by calculating adsorption properties both on relaxed and non-relaxed Pu surfaces. Our studies show that the short bridge is the most favorable site for hydrogen adsorption with chemisorptions energies of 2.78 and 2.75 eV, respectively, at the two levels of theory. Neither spin–orbit coupling nor surface relaxation appears to have significant effects on adsorption.