The adsorption of C containing organic molecules on the novel Pd5 and Pt5 cluster decorated WSe2 nanosheets: A DFT study
The reaction of C containing molecules including C3H6O, C2H2, C2H4, C6H6 and CH2O molecules with Pt5 cluster decorated WSe2 nanosheets was investigated theoretically. The stability of the Pd5 and Pt5 cluster functionalized WSe2 monolayers was described based on the formation energy formalism. Both P...
Saved in:
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-07-01
|
| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715625003583 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | The reaction of C containing molecules including C3H6O, C2H2, C2H4, C6H6 and CH2O molecules with Pt5 cluster decorated WSe2 nanosheets was investigated theoretically. The stability of the Pd5 and Pt5 cluster functionalized WSe2 monolayers was described based on the formation energy formalism. Both Pd5 and Pt5 clusters are strongly adsorbed by the Se atoms of the WSe2. The electronic properties and adsorption energies of targeted gas molecules with Pt5 cluster decorated WSe2 are calculated and discussed. Our examined gas molecules are chemically adsorbed on the Pt sites of Pt5-WSe2 nanosheets with great adsorption energies. The charge density difference calculations reveal the great interactions between gas molecules and the modified substrates after adsorption on the surface and show great charge distributions of Pt5-WSe2 nanosheets. The work functions of the of Pt5-WSe2 adsorption complexes exhibit large difference with respect to the bare Pt5-WSe2 nanosheets, indicating the changes in the electron features upon molecule adsorption. |
|---|---|
| ISSN: | 2211-7156 |