The role of the defect on the adsorption and dissociation of water on graphitic carbon nitride
| Autor: | Shi-Jin Zhao, Li-Min Liu, Hong-Zhang Wu |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
Materials science
Dimer Inorganic chemistry Graphitic carbon nitride General Physics and Astronomy Surfaces and Interfaces General Chemistry Condensed Matter Physics Surfaces Coatings and Films Molecular dynamics chemistry.chemical_compound Adsorption chemistry Chemical physics Water splitting Molecule Density functional theory Self-ionization of water |
| Zdroj: | Applied Surface Science. 358:363-369 |
| ISSN: | 0169-4332 |
| DOI: | 10.1016/j.apsusc.2015.06.187 |
| Popis: | Graphitic carbon nitride (g-C 3 N 4 ) as a potential photocatalyst for the water splitting has the focus of numerous experimental and theoretical studies. In the process of water splitting, water/C 3 N 4 interface plays the key role in the process, while the detailed mechanism, such as how water adsorbs and dissociates on the metal-free C 3 N 4 , is still unclear. Here how water interacts with the defect g-C 3 N 4 was studied employed both density functional theory (DFT) and molecular dynamics calculations which show that water monomer, dimer, and clusters with three and four molecules at the defect site can form a stable coplanar structure with the g-C 3 N 4 sheet. The clusters help to stabilize the adsorption at the defect site. Molecular dynamics simulations show that on the perfect g-C 3 N 4 sheet water does not dissociate but on the defect g-C 3 N 4 sheet do. There are two reoriented water layers near the g-C 3 N 4 sheet because of the interaction between water and the g-C 3 N 4 sheet. Our findings indicate that the defect within g-C 3 N 4 plays a key role in the adsorption and dissociation of water. |
| Databáze: | OpenAIRE |
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