Published April 30, 2007
| Version v1
Journal article
Study of dissociation barriers of H2 on Ni(111) and Ni3Fe(111)
Creators
- 1. Department of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China)
- 2. Department of Physics, Tsinghua University, Beijing 100084 (China)
Description
The minimum energy paths (MEP) of H2 dissociation on Ni(111) and Ni3Fe(111) are calculated using density functional theory. The dissociation barrier on Ni3Fe(111) is lower by 0.09eV with respect to the barrier of 0.1eV on Ni(111). A formula to approximate MEP is proposed and fits well the calculated MEP of H2 dissociation on Ni(111). By this formula, the difference in the dissociation barriers can be semi-quantitatively related with the space-independent difference in atomic chemisorption energies, providing a new way to understand the Bronsted-Evans-Polanyi relationship
Additional details
Identifiers
- DOI
- 10.1016/j.physb.2006.12.083;
- PII
- S0921-4526(07)00019-1;
Publishing Information
- Journal Title
- Physica. B, Condensed Matter
- Journal Volume
- 393
- Journal Issue
- 1-2
- Journal Page Range
- p. 223-227
- ISSN
- 0921-4526
- CODEN
- PHYBE3
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 38087819
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- CHEMISORPTION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; DISSOCIATION; HYDROGEN; INTERMETALLIC COMPOUNDS; IRON; NICKEL
- Descriptors DEC
- ALLOYS; CALCULATION METHODS; CHEMICAL REACTIONS; ELEMENTS; METALS; NONMETALS; SEPARATION PROCESSES; SORPTION; TRANSITION ELEMENTS; VARIATIONAL METHODS
Optional Information
- Copyright
- Copyright (c) 2007 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.