The search for molecular corks beyond carbon monoxide: A quantum mechanical study of N-Heterocyclic carbene adsorption on Pd/Cu(111) and Pt/Cu(111) single atom alloys
Periodic Density Functional Theory calculations reveal the potential application of 10 imidazole based N-heterocyclic carbenes (NHCs) to behave as “molecular corks” for hydrogen storage on single atom alloys, comprised of Pd/Cu(111) or Pt/Cu(111). Calculations show that functionalizing the NHC with...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2021-10-01
|
| Series: | JCIS Open |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666934X2100012X |