Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes

被引：53

作者：

Lopez-Corral, I. ^{[1
]}

German, E. ^{[1
]}

Volpe, M. A. ^{[2
]}

Brizuela, G. P. ^{[1
]}

Juan, A. ^{[1
]}

机构：

[1] Univ Nacl Sur, Dept Fis, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[2] Univ Nacl Sur, CONICET, RA-8000 Bahia Blanca, Buenos Aires, Argentina

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2010年 / 35卷 / 06期

关键词：

Hydrogen adsorption; Carbon nanotubes; Graphene; Palladium; ATOMIC-HYDROGEN; STORAGE; ENERGIES; SPILLOVER; MOLECULES; BENZENE; PT(111); NI;

D O I：

10.1016/j.ijhydene.2009.12.155

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 work we report a theoretical study on the atomic and molecular hydrogen adsorption onto Pd-decorated graphene monolayer and carbon nanotubes by a semi-empirical tight-binding method. We first investigated the preferential adsorption geometry, considering different adsorption sites on the carbon surface, and then studied the evolution of the chemical bonding by evaluation of the overlap population (OP) and crystal orbital overlap population (COOP). Our results show that strong C-Pd and H-Pd bonds are formed during atomic hydrogen adsorption, with an important role in the bonding of C 2p(z) and Pd 5s, 5p(z) and 4d(z)(2) orbitals. The hydrogen storage mechanism in Pd-doped carbon-based materials seems to involve the dissociation of H-2 molecule on the decoration points and the bonding between resultant atomic hydrogen and the carbon surface. (C) 2009 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.

引用

页码：2377 / 2384

页数：8

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