Hydrogen adsorption on Be, Mg, Ca and Sr doped graphenes: The role of the dopant in the IIA main group

Huijuan Luo; Hejun Li; Qiangang Fu

doi:10.1016/j.cplett.2016.12.058

Hydrogen adsorption on Be, Mg, Ca and Sr doped graphenes: The role of the dopant in the IIA main group

Huijuan Luo
, Hejun Li
, Qiangang Fu

材料学院

Northwestern Polytechnical University Xian

科研成果: 期刊稿件 › 文章 › 同行评审

17 引用（Scopus）

摘要

Hydrogen (H₂) adsorption on the IIA elements doped double-vacancy graphenes (BeG, MgG, CaG and SrG) was studied by using dispersion-corrected density functional theory calculations. Through investigation of different numbers of hydrogen dockings from two directions, it is found that 1H₂/BeG, 1H₂/MgG, 8H₂/CaG and 8H₂/SrG are the most stable adsorption configurations for Be, Mg, Ca and Sr doped graphenes, respectively. Atomic radius, electronegativity and ionization potential of the IIA dopant contribute to the dominating adsorption mechanism under specific H₂concentration. The study would facilitate exploration of high performance graphene-related supports for hydrogen storage.

源语言	英语
页（从-至）	238-244
页数	7
期刊	Chemical Physics Letters
卷	669
DOI	https://doi.org/10.1016/j.cplett.2016.12.058
出版状态	已出版 - 2017

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title = "Hydrogen adsorption on Be, Mg, Ca and Sr doped graphenes: The role of the dopant in the IIA main group",

abstract = "Hydrogen (H2) adsorption on the IIA elements doped double-vacancy graphenes (BeG, MgG, CaG and SrG) was studied by using dispersion-corrected density functional theory calculations. Through investigation of different numbers of hydrogen dockings from two directions, it is found that 1H2/BeG, 1H2/MgG, 8H2/CaG and 8H2/SrG are the most stable adsorption configurations for Be, Mg, Ca and Sr doped graphenes, respectively. Atomic radius, electronegativity and ionization potential of the IIA dopant contribute to the dominating adsorption mechanism under specific H2concentration. The study would facilitate exploration of high performance graphene-related supports for hydrogen storage.",

author = "Huijuan Luo and Hejun Li and Qiangang Fu",

note = "Publisher Copyright: {\textcopyright} 2016 Elsevier B.V.",

year = "2017",

doi = "10.1016/j.cplett.2016.12.058",

language = "英语",

volume = "669",

pages = "238--244",

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TY - JOUR

T1 - Hydrogen adsorption on Be, Mg, Ca and Sr doped graphenes

T2 - The role of the dopant in the IIA main group

AU - Luo, Huijuan

AU - Li, Hejun

AU - Fu, Qiangang

PY - 2017

Y1 - 2017

N2 - Hydrogen (H2) adsorption on the IIA elements doped double-vacancy graphenes (BeG, MgG, CaG and SrG) was studied by using dispersion-corrected density functional theory calculations. Through investigation of different numbers of hydrogen dockings from two directions, it is found that 1H2/BeG, 1H2/MgG, 8H2/CaG and 8H2/SrG are the most stable adsorption configurations for Be, Mg, Ca and Sr doped graphenes, respectively. Atomic radius, electronegativity and ionization potential of the IIA dopant contribute to the dominating adsorption mechanism under specific H2concentration. The study would facilitate exploration of high performance graphene-related supports for hydrogen storage.

AB - Hydrogen (H2) adsorption on the IIA elements doped double-vacancy graphenes (BeG, MgG, CaG and SrG) was studied by using dispersion-corrected density functional theory calculations. Through investigation of different numbers of hydrogen dockings from two directions, it is found that 1H2/BeG, 1H2/MgG, 8H2/CaG and 8H2/SrG are the most stable adsorption configurations for Be, Mg, Ca and Sr doped graphenes, respectively. Atomic radius, electronegativity and ionization potential of the IIA dopant contribute to the dominating adsorption mechanism under specific H2concentration. The study would facilitate exploration of high performance graphene-related supports for hydrogen storage.

UR - https://www.scopus.com/pages/publications/85007504264

U2 - 10.1016/j.cplett.2016.12.058

DO - 10.1016/j.cplett.2016.12.058

M3 - 文章

AN - SCOPUS:85007504264

SN - 0009-2614

VL - 669

SP - 238

EP - 244

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Hydrogen adsorption on Be, Mg, Ca and Sr doped graphenes: The role of the dopant in the IIA main group

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