Influence of Electric Field in the Adsorption of Atomic Hydrogen on Graphene

被引：7

作者：

Cab, C. ^{[1
]}

Medina-Esquivel, R. ^{[1
]}

Acosta, C. ^{[1
]}

Mendez-Gamboa, J. ^{[1
]}

Penunuri, F. ^{[1
]}

Tapia, A. ^{[1
]}

机构：

[1] Univ Autonoma Yucatan, Fac Ingn FIUADY, Merida 97310, Yuc, Mexico

来源：

ADVANCES IN CONDENSED MATTER PHYSICS | 2015年 / 2015卷

关键词：

DISSOCIATIVE ADSORPTION; GRAPHITE; STORAGE; RECOMBINATION; DIFFUSION; BEHAVIOR; SURFACE; PLANE; H-2;

D O I：

10.1155/2015/847804

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The influence of external electric field (EF) in the adsorption of atomic hydrogen on graphene (H/G) was studied by means of electronic structure calculations based on spin-polarized density functional theory with generalized gradient approximation (GGA). The changes in atomic hydrogen physisorption-chemisorption on graphene owed to EF (which ranged between -1.25 V/angstrom and 0.75V/angstrom) were determined. Analysis of the electronic charge density for an H/G system explained the EF influences on the adsorption properties (analyzing changes in electronic charge density for H/G system). A decrease of more than 100% in the chemisorption barrier for an EF of -1.25 V/angstrom was found. The changes in the electronic charge density confirm the possibility of manipulating the physical-chemical adsorption of hydrogen on graphene by applying electric fields.

引用

页数：9

共 54 条

[1] Electric field: A catalyst for hydrogenation of graphene [J].

Ao, Z. M. ;

Peeters, F. M. .

APPLIED PHYSICS LETTERS, 2010, 96 (25)

[2] GRAPHITE OXIDE AND ITS MEMBRANE PROPERTIES [J].

BOEHM, HP ;

CLAUSS, A ;

HOFMANN, U .

JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1961, 58 (01) :141-147

[3] Physisorption and diffusion of hydrogen atoms on graphite from correlated calculations on the H-coronene model system [J].

Bonfanti, Matteo ;

Martinazzo, Rocco ;

Tantardini, Gian Franco ;

Ponti, Alessandro .

JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (16) :5825-5829

[4] Hydrogen transport on graphene: Competition of mobility and desorption [J].

Borodin, V. A. ;

Vehvilainen, T. T. ;

Ganchenkova, M. G. ;

Nieminen, R. M. .

PHYSICAL REVIEW B, 2011, 84 (07)

[5] 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)

[6] Chemical functionalization of graphene [J].

Boukhvalov, D. W. ;

Katsnelson, M. I. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (34)

[7] Understanding adsorption of hydrogen atoms on graphene [J].

Casolo, Simone ;

Lovvik, Ole Martin ;

Martinazzo, Rocco ;

Tantardini, Gian Franco .

JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (05)

[8] Conformational Behavior of Chemisorbed Azobenzene Derivatives in External Electric Fields: A Theoretical Study [J].

Chapman, Chris ;

Paci, Irina .

JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (48) :20556-20563

[9] CHEMISORPTION OF HYDROGEN ON DIFFERENT PLANES OF GRAPHITE - A SEMI-EMPIRICAL MOLECULAR-ORBITAL CALCULATION [J].

CHEN, JP ;

YANG, RT .

SURFACE SCIENCE, 1989, 216 (03) :481-488

[10] Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene [J].

Davidson, Erlend R. M. ;

Klimes, Jiri ;

Alfe, Dario ;

Michaelides, Angelos .

ACS NANO, 2014, 8 (10) :9905-9913

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