Electric field: A catalyst for hydrogenation of graphene

被引：89

作者：

Ao, Z. M. ^{[1
]}

Peeters, F. M. ^{[1
]}

机构：

[1] Univ Antwerp, Dept Fys, B-2020 Antwerp, Belgium

来源：

APPLIED PHYSICS LETTERS | 2010年 / 96卷 / 25期

关键词：

adsorption; catalysts; density functional theory; graphene; hydrogen; hydrogenation; REVERSIBLE HYDROGENATION; MOLECULAR-HYDROGEN; ADSORPTION; ENERGY; LAYERS;

D O I：

10.1063/1.3456384

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Due to the importance of hydrogenation of graphene for several applications, we present an alternative approach to hydrogenate graphene based on density functional theory calculations. We find that a negative perpendicular electric field F can act as a catalyst to reduce the energy barrier for molecular H(2) dissociative adsorption on graphene. Increasing -F above 0.02 a.u. (1 a.u.=5.14x10(11) V/m), this hydrogenation process occurs smoothly without any potential barrier. (C) 2010 American Institute of Physics. [doi:10.1063/1.3456384]

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页数：3

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