Potassium influence in the adsorption of hydrogen on graphene: A density functional theory study

被引：25

作者：

Tapia, A. ^{[2
]}

Acosta, C. ^{[2
]}

Medina-Esquivel, R. A. ^{[2
]}

Canto, G. ^{[1
]}

机构：

[1] Univ Autonoma Campeche, Ctr Invest & Corros, San Francisco De Campech, Campeche, Mexico

[2] Univ Autonoma Yucatan, Fac Ingn, Merida, Yucaton, Mexico

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2011年 / 50卷 / 08期

关键词：

Graphene; Hydrogen adsorption; Density functional theory; Potassium; GRAPHITE; ATOM;

D O I：

10.1016/j.commatsci.2011.03.022

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The influence of potassium (K) on the hydrogen (H) adsorption on graphene (G) was studied by means of density functional theory with the generalized gradient approximation. The structural parameters, bonding and magnetic properties of one and two H atoms interacting with potassium doped graphene (H-K/G and 2H-K/G) are calculated for different energetically stable configurations. We found a charge transfer from K atom towards G even when the H atom pairs are adsorbed. This behavior is obtained for all the configurations studied here. The binding energy per H atom is greater in the most stable 2H-K/G arrangement than in both H-K/G and H/G systems. The present results suggest that the hydrogen atom binding energy on graphene layer could increase up to 82% due to the pre-adsorption of potassium. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：2427 / 2432

页数：6

共 47 条

[1] 1ST PRINCIPLES STUDY OF POTASSIUM ADSORPTION ON GRAPHITE [J].

ANCILOTTO, F ;

TOIGO, F .

PHYSICAL REVIEW B, 1993, 47 (20) :13713-13721

[2]

[Anonymous], 1994, J MOL STRUCT THEOCHE

[3]

Artacho E, 1999, PHYS STATUS SOLIDI B, V215, P809, DOI 10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO

[4]

2-0

[5] A QUANTUM-THEORY OF MOLECULAR-STRUCTURE AND ITS APPLICATIONS [J].

BADER, RFW .

CHEMICAL REVIEWS, 1991, 91 (05) :893-928

[6] WHY DEFINE ATOMS IN REAL-SPACE [J].

BADER, RFW .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1994, 49 (03) :299-308

[7] Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations [J].

Boukhvalov, D. W. ;

Katsnelson, M. I. ;

Lichtenstein, A. I. .

PHYSICAL REVIEW B, 2008, 77 (03)

[8] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[9] Condensation of Na metal on graphite studied by photoemission -: art. no. 235416 [J].

Breitholtz, M ;

Kihlgren, T ;

Lindgren, SÅ ;

Walldén, L .

PHYSICAL REVIEW B, 2003, 67 (23)

[10] Enhancement of hydrogen physisorption on graphene and carbon nanotubes by Li doping -: art. no. 204721 [J].

Cabria, I ;

López, MJ ;

Alonso, JA .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (20)

← 1 2 3 4 5 →