Journal article
Theoretical insight into chlorine adsorption on the Fe(100) surface
Physical Chemistry Chemical Physics, Vol.16(18), pp.8575-8581
2014
Abstract
This study represents a detailed DFT periodic-slab study on the interaction between atomic chlorine and the Fe(100) surface. Energetic and structural parameters are calculated for a wide range of coverages corresponding to top, bridge and hollow pure on-surface adsorptions. Calculated chemisorbed energies are found to increase gradually with the degree of coverage. Formation of iron chlorides via substitutional adsorption is predicted to be not feasible in view of the calculated chemisorption energies. This finding is in line with earlier experimental measurements with regard to the absence of chlorine diffusion into bulk Fe. Sublimation energies for FeCl2 and FeCl3 are estimated and discussed to elucidate the fate of the chlorine-iron thin layer. A stability temperature-pressure diagram is constructed for a wide range of chlorine chemical potentials to mimic real operational conditions.
Details
- Title
- Theoretical insight into chlorine adsorption on the Fe(100) surface
- Authors/Creators
- M. Altarawneh (Author/Creator)S.A. Saraireh (Author/Creator)
- Publication Details
- Physical Chemistry Chemical Physics, Vol.16(18), pp.8575-8581
- Publisher
- Royal Society of Chemistry
- Identifiers
- 991005542193407891
- Copyright
- © 2014 the Owner Societies
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
Metrics
334 File views/ downloads
71 Record Views
InCites Highlights
These are selected metrics from InCites Benchmarking & Analytics tool, related to this output
- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 2 Chemistry
- 2.41 Catalysts
- 2.41.25 Catalytic Oxidation
- Web Of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical
- ESI research areas
- Chemistry