A first-principles study of nitrogen- and boron-assisted platinum adsorption on carbon nanotubes

被引：204

作者：

Li, Yu-Hung ^{[1
]}

Hung, Ting-Hsiang ^{[1
]}

Chen, Chun-Wei ^{[1
]}

机构：

[1] Natl Taiwan Univ, Dept Mat Sci & Engn, Taipei 106, Taiwan

来源：

CARBON | 2009年 / 47卷 / 03期

关键词：

AB-INITIO; ELECTROCATALYSTS; PSEUDOPOTENTIALS; NANOPARTICLES; STORAGE; VAPOR;

D O I：

10.1016/j.carbon.2008.11.048

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 have performed first-principles calculations to investigate the origin of adsorption of platinum on nitrogen- and boron-doped carbon nanotubes (CNTs). Our calculation results reveal that both nitrogen- and boron-doped CNTs can assist the reactivity of platinum adsorption on the CNT surface, although the detailed mechanisms are very different. For nitrogen-doped CNTs, the enhanced adsorption results from activation of the nitrogen-neighboring carbon atoms due to the large electron affinity of nitrogen. In this case, the nitrogen atoms mediate the platinum adsorption enhancement on the CNT surface. In contrast, the enhanced platinum adsorption in boron-doped CNTs can be attributed to the strong hybridization between the platinum d orbital and boron p orbital. Our results explain the experimentally observed enhanced adsorption of platinum on nitrogen-doped CNTs and also suggest that boron-doped CNTs may be a better candidate for fuel cell applications. (C) 2008 Elsevier Ltd. All rights reserved.

引用

页码：850 / 855

页数：6

共 29 条

[1] Covalent surface chemistry of single-walled carbon nanotubes [J].

Banerjee, S ;

Hemraj-Benny, T ;

Wong, SS .

ADVANCED MATERIALS, 2005, 17 (01) :17-29

[2] Resolution of the binding configuration in nitrogen-doped carbon nanotubes [J].

Chan, LH ;

Hong, KH ;

Xiao, DQ ;

Lin, TC ;

Lai, SH ;

Hsieh, WJ ;

Shih, HC .

PHYSICAL REVIEW B, 2004, 70 (12) :125408-1

[3] Carbon nanotubule membranes for electrochemical energy storage and production [J].

Che, GL ;

Lakshmi, BB ;

Fisher, ER ;

Martin, CR .

NATURE, 1998, 393 (6683) :346-349

[4] Systematic study of adsorption of single atoms on a carbon nanotube -: art. no. 201401 [J].

Durgun, E ;

Dag, S ;

Bagci, VMK ;

Gülseren, O ;

Yildirim, T ;

Ciraci, S .

PHYSICAL REVIEW B, 2003, 67 (20)

[5] Selective and efficient impregnation of metal nanoparticles on cup-stacked-type carbon nanofibers [J].

Endo, M ;

Kim, YA ;

Ezaka, M ;

Osada, K ;

Yanagisawa, T ;

Hayashi, T ;

Terrones, M ;

Dresselhaus, MS .

NANO LETTERS, 2003, 3 (06) :723-726

[6] Selective attachment of gold nanoparticles to nitrogen-doped carbon nanotubes [J].

Jiang, KY ;

Eitan, A ;

Schadler, LS ;

Ajayan, PM ;

Siegel, RW ;

Grobert, N ;

Mayne, M ;

Reyes-Reyes, M ;

Terrones, H ;

Terrones, M .

NANO LETTERS, 2003, 3 (03) :275-277

[7] Nanotube nanotweezers [J].

Kim, P ;

Lieber, CM .

SCIENCE, 1999, 286 (5447) :2148-2150

[8]

KIM SJ, 2007, APPL PHYS LETT, V90

[9] REAL-SPACE IMPLEMENTATION OF NONLOCAL PSEUDOPOTENTIALS FOR 1ST-PRINCIPLES TOTAL-ENERGY CALCULATIONS [J].

KINGSMITH, RD ;

PAYNE, MC ;

LIN, JS .

PHYSICAL REVIEW B, 1991, 44 (23) :13063-13066

[10] Preparation and characterization of platinum-based electrocatalysts on multiwalled carbon nanotubes for proton exchange membrane fuel cells [J].

Liu, ZL ;

Lin, XH ;

Lee, JY ;

Zhang, W ;

Han, M ;

Gan, LM .

LANGMUIR, 2002, 18 (10) :4054-4060

← 1 2 3 →