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

作者：Hayes Kayla E; Lee Hee Seung^*

来源：Chemical Physics, 2012, 393(1): 96-106.

DOI：10.1016/j.chemphys.2011.11.029

• Pt-doped nanotube
• Density functional theory
• Platinum clusters and chains
• Electronic band structure
• Oxygen dissociation reaction
• Nudged elastic band method

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 (2)O(2)(-), which should facilitate the dissociation process.

• 出版日期2012-1-17