Modulating the interactions between MgH 2 and graphene using different dopants

Hong-ping Zhang; Xuegang Luo; Xiaoyan Lin; Pingping Tang; Xiong Lu; Liming Fang; Youhong Tang

doi:10.1016/j.cplett.2015.01.052

Modulating the interactions between MgH 2 and graphene using different dopants

Hong-ping Zhang
, Xuegang Luo
, Xiaoyan Lin
, Pingping Tang
, Xiong Lu
, Liming Fang
, Youhong Tang

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

The effects of different doped atoms on the interactions between graphene sheets and MgH₂ molecules were investigated by density functional theory calculations. From the calculations, graphene sheets doped with Pt, Fe, and Ti had the highest interaction energy with MgH₂ molecules, followed by F, Cl, and Al, and then by B and N. Moreover, Pt, Fe, and Ti positively affected H desorption from MgH₂, whereas B, N, and intrinsic graphene had no obvious effect. Our results can serve as a basis for adjusting the hydrogen adsorption/desorption reaction rates of MgH₂ when using graphene-based materials.

Original language	English
Pages (from-to)	82-88
Number of pages	7
Journal	Chemical Physics Letters
Volume	623
DOIs	https://doi.org/10.1016/j.cplett.2015.01.052
Publication status	Published - 2 Mar 2015

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10.1016/j.cplett.2015.01.052

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title = "Modulating the interactions between MgH 2 and graphene using different dopants",

abstract = "The effects of different doped atoms on the interactions between graphene sheets and MgH2 molecules were investigated by density functional theory calculations. From the calculations, graphene sheets doped with Pt, Fe, and Ti had the highest interaction energy with MgH2 molecules, followed by F, Cl, and Al, and then by B and N. Moreover, Pt, Fe, and Ti positively affected H desorption from MgH2, whereas B, N, and intrinsic graphene had no obvious effect. Our results can serve as a basis for adjusting the hydrogen adsorption/desorption reaction rates of MgH2 when using graphene-based materials.",

author = "Hong-ping Zhang and Xuegang Luo and Xiaoyan Lin and Pingping Tang and Xiong Lu and Liming Fang and Youhong Tang",

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T1 - Modulating the interactions between MgH 2 and graphene using different dopants

AU - Zhang, Hong-ping

AU - Luo, Xuegang

AU - Lin, Xiaoyan

AU - Tang, Pingping

AU - Lu, Xiong

AU - Fang, Liming

AU - Tang, Youhong

PY - 2015/3/2

Y1 - 2015/3/2

N2 - The effects of different doped atoms on the interactions between graphene sheets and MgH2 molecules were investigated by density functional theory calculations. From the calculations, graphene sheets doped with Pt, Fe, and Ti had the highest interaction energy with MgH2 molecules, followed by F, Cl, and Al, and then by B and N. Moreover, Pt, Fe, and Ti positively affected H desorption from MgH2, whereas B, N, and intrinsic graphene had no obvious effect. Our results can serve as a basis for adjusting the hydrogen adsorption/desorption reaction rates of MgH2 when using graphene-based materials.

AB - The effects of different doped atoms on the interactions between graphene sheets and MgH2 molecules were investigated by density functional theory calculations. From the calculations, graphene sheets doped with Pt, Fe, and Ti had the highest interaction energy with MgH2 molecules, followed by F, Cl, and Al, and then by B and N. Moreover, Pt, Fe, and Ti positively affected H desorption from MgH2, whereas B, N, and intrinsic graphene had no obvious effect. Our results can serve as a basis for adjusting the hydrogen adsorption/desorption reaction rates of MgH2 when using graphene-based materials.

UR - https://www.scopus.com/pages/publications/84922530260

U2 - 10.1016/j.cplett.2015.01.052

DO - 10.1016/j.cplett.2015.01.052

M3 - Article

SN - 0009-2614

VL - 623

SP - 82

EP - 88

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Modulating the interactions between MgH 2 and graphene using different dopants

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