Hydrogen Adsorption, Dissociation and Diffusion on the α-U(001) Surface
First-principles pseudopotential plane wave calculations based on density functional theory and the generalized gradient approximation have been used to study the adsorption, dissociation, and diffusion of hydrogen on the α-U(001) surface. Weak molecular chemisorption was observed for H2 approaching with its molecular axis parallel to the surface. The optimization of the adsorption geometries on the threefold hollow sites yields final configurations with H2 molecules move towards the top site at both coverages of 0.25 and 0.5 monolayer. A low dissociation barrier of 0.081 eV was determined for H2 dissociated from onefold top site with the H atoms falling into the two adjacent threefold hollow sites. The density of states analysis along the dissociation paths show that the hybridization of U 5f and H 1s states only occurs when H2 molecule is dissociated.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 946369
- Report Number(s):
- PNNL-SA-62105; JCOMEL; KC0201020; TRN: US200903%%392
- Journal Information:
- Journal of Physics. Condensed matter, 20(44):445001, Vol. 20, Issue 44; ISSN 0953-8984
- Country of Publication:
- United States
- Language:
- English
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