A DFT study on the size and defect induced properties of 2H-Au nano surface by small molecules adsorption
Yazarlar (4)
Alev Sakarya Trakya Üniversitesi, Türkiye
Prof. Dr. Serap Şentürk Dalgıç Trakya Üniversitesi, Türkiye
Prof. Dr. Seyfettin Dalgıç Trakya Üniversitesi, Türkiye
Prof. Dr. Fatma Kandemirli Kastamonu Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Surface Science (Q3) | ||
| Dergi ISSN | 0039-6028 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2023 |
| Cilt / Sayı / Sayfa | 729 / 1 / – | DOI | 10.1016/j.susc.2022.122228 |
| Makale Linki | http://dx.doi.org/10.1016/j.susc.2022.122228 | ||
| UAK Araştırma Alanları |
Teorik Kimya
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| Özet |
| The size effect and defect-related properties of the Au nanosurface in the hexagonal phase (Au2H) have been investigated by Density Functional Theory (DFT) using the adsorption of small molecules. The OH, H2O, H2O2, C2H5OH, H2 and O2 molecules were considered. The atomic H and O adsorption were also taken into account for comparison. The adsorption distances, energies, frontier molecular orbitals and density of state analysis of small molecules on top, bridge and hollow sites of the Au2H surfaces were computed in conjunction with charge distribution analysis. The size, dimension and phase-dependent adsorption energies were obtained by comparison with previous calculations. The complexes’ stability changes with the sites and interacting groups. Apart from H2O2 and C2H5OH on top site of Au2H, all studied groups’ adsorption shows exothermic character. The adsorption energies reveal the order … |
| Anahtar Kelimeler |
| 2D nanomaterials | 2H-Gold nanosurface | Density functional theory | Phase transformations | Sensing | Size effect |
Science Direct
A DFT study on the size and defect induced properties of 2H-Au nano surface by small molecules adsorption
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 3 |
| Google Scholar | 5 |