Atomic site-specific theory of H on {gamma}U surface
This effort is a fundamental study of local chemical, electronic and physical behavior of metal and metal oxides as exposed to corrosive gases such as hydrogen and water vapor. The study benefits from state-of-art surface science experimental tools, such as scanning tunneling and atomic force microscopies (STM/AFM), photoelectron emission microscopy (PEEM), temperature programmed desorption (TPD) and modulated molecular beam mass spectrometry (MMBMS), to provide detailed knowledge of how, why and where a chemical reaction initiates and subsequently progresses with time, and theoretical/computational methods at the atomistic scale. The theoretical/computational component reported here consists of the first-principles calculation of the electronic structure of U surfaces exposed to H attack The calculations were designed to shed light on the energetic of various configurations of H interstitial impurities on the surface or in the substrate of U bcc metal. Predictions as to the preference of H to occupy surface or substrate interstitial positions can be made on the basis of the configuration with the lowest ground-state total energy.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 303920
- Report Number(s):
- UCRL-ID-129149; ON: DE98054681; BR: DP0101031
- Resource Relation:
- Other Information: PBD: 16 Jan 1998
- Country of Publication:
- United States
- Language:
- English
Similar Records
Chemical and spectroscopic studies of thin oxide films
Correlations between surface structure and catalytic activity/selectivity. Progress report, January 1, 1994--December 31, 1994