Effect of adatoms and molecules on the physical properties of platinum-doped and -substituted silicene: A first-principles investigation

Fatih Ersan; Özlem Arslanalp; Gökhan Gökoʇlu; Ethem Aktürk

doi:10.1016/j.apsusc.2016.02.225

Effect of adatoms and molecules on the physical properties of platinum-doped and -substituted silicene: A first-principles investigation

Fatih Ersan, Özlem Arslanalp, Gökhan Gökoʇlu, Ethem Aktürk

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31 Scopus citations

Abstract

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 CO ₂ from CO and activated O ₂ .

Original language	English
Pages (from-to)	314-321
Number of pages	8
Journal	Applied Surface Science
Volume	371
DOIs	https://doi.org/10.1016/j.apsusc.2016.02.225
State	Published - 15 May 2016
Externally published	Yes

Keywords

CO oxidationa
Density functional theory
Pt embedded
Silicene

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10.1016/j.apsusc.2016.02.225

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title = "Effect of adatoms and molecules on the physical properties of platinum-doped and -substituted silicene: A first-principles investigation",

abstract = " 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 CO 2 from CO and activated O 2 .",

keywords = "CO oxidationa, Density functional theory, Pt embedded, Silicene",

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year = "2016",

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T1 - Effect of adatoms and molecules on the physical properties of platinum-doped and -substituted silicene

T2 - A first-principles investigation

AU - Ersan, Fatih

AU - Arslanalp, Özlem

AU - Gökoʇlu, Gökhan

AU - Aktürk, Ethem

PY - 2016/5/15

Y1 - 2016/5/15

N2 - 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 CO 2 from CO and activated O 2 .

AB - 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 CO 2 from CO and activated O 2 .

KW - CO oxidationa

KW - Density functional theory

KW - Pt embedded

KW - Silicene

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DO - 10.1016/j.apsusc.2016.02.225

M3 - Article

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VL - 371

SP - 314

EP - 321

JO - Applied Surface Science

JF - Applied Surface Science

ER -

Effect of adatoms and molecules on the physical properties of platinum-doped and -substituted silicene: A first-principles investigation

Abstract

Keywords

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