Anchoring Pd nanoclusters onto pristine and functionalized single-wall carbon nanotubes: A combined DFT and experimental study

被引：34
|
作者：
Prasomsri, Teerawit [1 ]
Shi, Dachuan [1 ]
Resasco, Daniel E. [1 ]
机构：
[1] Univ Oklahoma, Ctr Biomass Refining, Sch Chem Biol & Mat Engn, Norman, OK 73019 USA
来源：
CHEMICAL PHYSICS LETTERS | 2010年 / 497卷 / 1-3期
关键词：
EFFECTIVE CORE POTENTIALS; AB-INITIO; ELECTRONIC-STRUCTURE; MOLECULAR CALCULATIONS; NANOPARTICLES; PLATINUM; ELECTRODEPOSITION; OXIDATION; CATALYSTS; CLUSTERS;
D O I：
10.1016/j.cplett.2010.08.007
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：
The dispersion of Pd nanoclusters on single-wall carbon nanotubes (SWCNT) can be enhanced by creating defects on the nanotube walls, which lead to a stronger metal-support interaction. The ONIOM (DFT:MM) calculations show that the binding energy of Pd is significantly enhanced when the SWCNT surface is oxygen-functionalized, compared to the case of the pristine SWCNT surface. The electronic interaction of Pd atoms with oxygen at the defect sites results in a stronger bonding. These calculations are consistent with experimental measurements. Microscopy images clearly show that the functionalized SWCNT surface is much more effective than the pristine surface in anchoring Pd nanoclusters. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：103 / 107
页数：5
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