The effect of electric field on hydrogen storage for B/C/N sheets

被引：25

作者：

Guo, Jing-Hua ^{[1
]}

Zhang, Hong ^{[1
]}

机构：

[1] Sichuan Univ, Sch Phys Sci & Technol, Chengdu 610065, Peoples R China

来源：

STRUCTURAL CHEMISTRY | 2011年 / 22卷 / 05期

基金：

高等学校博士学科点专项科研基金; 中国国家自然科学基金;

关键词：

B/C/N sheets; Hydrogen storage; Electric field; Adsorption energy; CARBON NANOTUBES; MOLECULAR-HYDROGEN; BINDING; ADSORPTION; PROPERTY; H-2;

D O I：

10.1007/s11224-011-9795-y

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Using first-principles calculations, we investigate the adsorption behaviors of H-2 in B/C/N sheets (including BCN, BC2N, and BC3N) and discuss the effect of external electric fields on H-2 adsorbed for BCN and BC2N sheets. For a single H-2 adsorbed on BCN and BC2N sheets, the adsorption energy increases dramatically with the electric field intensity increasing, and the maximum adsorption energy can reach 0.55 eV in the electric field of F = 0.050 a.u. and one layer H-2 can adsorb on BCN and BC2N sheets, corresponding to the maximum hydrogen storage capacity of 5.1 wt%. The average adsorption energy calculated larger than that of in the field-free case.

引用

页码：1039 / 1045

页数：7

共 44 条

[1] Electric Field Activated Hydrogen Dissociative Adsorption to Nitrogen-Doped Graphene [J].

Ao, Z. M. ;

Peeters, F. M. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (34) :14503-14509

[2] Al doped graphene: A promising material for hydrogen storage at room temperature [J].

Ao, Z. M. ;

Jiang, Q. ;

Zhang, R. Q. ;

Tan, T. T. ;

Li, S. .

JOURNAL OF APPLIED PHYSICS, 2009, 105 (07)

[3] Density functional study of adsorption of molecular hydrogen on graphene layers [J].

Arellano, JS ;

Molina, LM ;

Rubio, A ;

Alonso, JA .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (18) :8114-8119

[4] Hydrogen storage in pure-and Li-doped carbon nanopores:: Combined effects of concavity and doping [J].

Cabria, I. ;

Lopez, M. J. ;

Alonso, J. A. .

JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (14)

[5] Hydrogen storage in graphite nanofibers [J].

Chambers, A ;

Park, C ;

Baker, RTK ;

Rodriguez, NM .

JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (22) :4253-4256

[6] High H2 uptake by alkali-doped carbon nanotubes under ambient pressure and moderate temperatures [J].

Chen, P ;

Wu, X ;

Lin, J ;

Tan, KL .

SCIENCE, 1999, 285 (5424) :91-93

[7]

Ci L, 2010, NAT MATER, V9, P430, DOI [10.1038/nmat2711, 10.1038/NMAT2711]

[8] Not so simple [J].

Coontz, R ;

Hanson, B .

SCIENCE, 2004, 305 (5686) :957-957

[9] The hydrogen economy [J].

Crabtree, GW ;

Dresselhaus, MS ;

Buchanan, MV .

PHYSICS TODAY, 2004, 57 (12) :39-44

[10] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].

DELLEY, B .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517

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