Published August 2012
| Version v1
Book
CO2 molecule chemisorption on the (001) Surface of UO2: a first principle calculation
Creators
- 1. The Second Artillery Engineering College, Xi'an (China)
Description
Chemisorption of CO2 molecule on the (001) surface of UO2 has been investigated with periodic slab model at the non-spin-polarized level. It has been used that the generalized gradient approximation of the density functional theory with the PW91 of exchange-correlation functionals. Band structure and density of states before and after CO2 molecule chemisorption horizontally on the hollow position of the (001) surface of UO2 have been compared and analyzed. The result shows that s and p states of CO2 molecule interact with 6d states of U atoms. The chemisorption energy for this adsorption site was 0.145516Ha. (authors)
Additional details
Publishing Information
- Publisher
- Chinese Nuclear Society
- Imprint Place
- Beijing (China)
- Imprint Title
- Proceedings of 16. national conference on nuclear electronics and nuclear detection technology (part 2)
- Imprint Pagination
- 299 p.
- Journal Page Range
- p. 551-555
Conference
- Title
- 16. national conference on nuclear electronics and nuclear detection technology
- Dates
- 15-16 Aug 2012
- Place
- Mianyang (China)
INIS
- Country of Publication
- China
- Country of Input or Organization
- China
- INIS RN
- 47094321
- Subject category
- S38: RADIATION CHEMISTRY, RADIOCHEMISTRY AND NUCLEAR CHEMISTRY; S97: MATHEMATICAL METHODS AND COMPUTING;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- ADSORPTION; CARBON DIOXIDE; CHEMISORPTION; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; SURFACES; URANIUM DIOXIDE
- Descriptors DEC
- ACTINIDE COMPOUNDS; CALCULATION METHODS; CARBON COMPOUNDS; CARBON OXIDES; CHALCOGENIDES; CHEMICAL REACTIONS; EVALUATION; OXIDES; OXYGEN COMPOUNDS; SEPARATION PROCESSES; SORPTION; URANIUM COMPOUNDS; URANIUM OXIDES; VARIATIONAL METHODS
Optional Information
- Notes
- 4 figs., 1 tab., 8 refs.