Reaction mechanisms of H(D) → D(H) + Pt(111) interaction system: Quasiclassical molecular dynamics simulations
Yazarlar (1)
Doç. Dr. Can Doğan VURDU Kastamonu Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Aip Advances (Q4) | ||
| Dergi ISSN | 2158-3226 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2021 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-04-2021 |
| Cilt / Sayı / Sayfa | 11 / 4 / – | DOI | 10.1063/5.0046851 |
| Makale Linki | http://dx.doi.org/10.1063/5.0046851 | ||
| Özet |
| Reaction mechanisms of the H (or D)→ D (or H)+ Pt (111) interaction system have been proposed by using quasiclassical molecular dynamics simulations. First, the adsorbate atoms are dispersed randomly over the surface’s adsorption sites to form 0.18 ML, 0.25 ML, and 0.50 ML of coverages. Since the surface is considered to be resilient, thanks to imitating the multi-layer slab by using a function of many-body embedded-atom potential energy, the slab atoms can move because of the implemented external forces. Thus, energy transfer from the incident atom to surface atoms and adsorbates has been considered a real collision system. Moreover, the London–Eyring–Polanyi–Sato function is modified to model interaction between the adsorbates and slab atoms. In addition to desorption of HD and H 2 (or D 2) after the collision of the incoming H (or D) atom with the surface, subsurface penetration, sticking on the … |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
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| Web of Science | 1 |
| Scopus | 1 |
| Google Scholar | 1 |