First principles studies of the electronic properties and catalytic activity of single-walled carbon nanotube doped with Pt clusters and chains

被引:12
作者
Hayes, Kayla E. [1 ]
Lee, Hee-Seung [1 ]
机构
[1] Univ N Carolina, Dept Chem & Biochem, Wilmington, NC 28403 USA
关键词
Pt-doped nanotube; Density functional theory; Platinum clusters and chains; Electronic band structure; Oxygen dissociation reaction; Nudged elastic band method; OXYGEN REDUCTION REACTION; ELECTROCATALYTIC PROPERTIES; FUEL-CELLS; PLATINUM; MECHANISM; CATHODE; O-2; NANOPARTICLES; OXIDATION; HYDROGEN;
D O I
10.1016/j.chemphys.2011.11.029
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
We report the results of density functional theory calculations on the electronic structures, geometrical parameters, and magnetic properties of a wide variety of Pt clusters/chains adsorbed on metallic (5,5) single-walled carbon nanotube (SWNT). It was found that the electronic band structures of Pt/CNT systems are very sensitive to the small changes in the geometries of Pt clusters and chains. In some cases, metallic (5,5)-SWNT becomes a small-gap semiconducting nanotube with adsorbed Pt clusters and chains. We also investigated the dissociation of molecular oxygen on the (5,5)-SWNT doped with a single Pt atom via the nudged elastic band (NEB) method. The NEB results showed that the activation barrier is lowered even with a single Pt atom compared to that of pristine SWNT. It was found that the electronic structure of molecular oxygen adsorbed on Pt-doped CNT resembles that of O-2(2)-, which should facilitate the dissociation process. (C) 2011 Elsevier B. V. All rights reserved.
引用
收藏
页码:96 / 106
页数:11
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