Effect of adatoms and molecules on the physical properties of platinum-doped and -substituted silicene: A first-principles investigation
Küçük Resim Yok
Tarih
2016
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Bv
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, we investigate the adsorption properties of Pt-doped and-substituted silicene by means of first-principles computations. The Pt adsorption and substitution on silicene are able to change the electronic structure remarkably. We find that Pt atom prefers to bind silicene on hollow site with high adsorption energy -5.815 eV. For the substitution of single Pt atom in silicene lattice, 4.401 eV energy is required. Both of the systems have good catalytic properties and have a potential for sensor technology. Especially, catalytic oxidation of CO on Pt-embedded silicene is investigated and it is found that Eley-Rideal (ER) mechanism with a two step route is a suitable way to produce CO2 from CO and activated O-2. (C) 2016 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Silicene, Density functional theory, Pt embedded, CO oxidation
Kaynak
Applied Surface Science
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
371
