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

被引：31
作者：
Ersan, Fatih [1 ]
Arslanalp, Ozlem [1 ]
Gokoglu, Gokhan [2 ]
Akturk, Ethem [1 ,3 ]
机构：
[1] Adnan Menderes Univ, Dept Phys, TR-09100 Aydin, Turkey
[2] Karabuk Univ, Dept Phys, TR-78050 Karabuk, Turkey
[3] Adnan Menderes Univ, Nanotechnol Applicat & Res Ctr, TR-09100 Aydin, Turkey
来源：
APPLIED SURFACE SCIENCE | 2016年 / 371卷
关键词：
Silicene; Density functional theory; Pt embedded; CO oxidation; CO CATALYTIC-OXIDATION; BORON-NITRIDE; FUNCTIONALIZED SILICENE; DECORATED SILICENE; ELECTRIC-FIELD; ADSORPTION; GRAPHENE; CLUSTERS; BANDGAP; SURFACE;
D O I：
10.1016/j.apsusc.2016.02.225
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：314 / 321
页数：8
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