Density functional theory in surface chemistry and catalysis.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 21220337.
- Also identified by DOI 10.1073/pnas.1006652108 and PMC identifier 3024687.
- No licence information is recorded for this record.
- Because redistribution is not established, this page shows the abstract only. Follow the links below for the full text.
Abstract
Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future challenges.
Medical subject headings
- Chemistry, Physical
- Metals
- Models, Chemical