Electric field modulated dispersion and aggregation of Ti atoms on graphene for hydrogen storage

Yanhua Guo; Juexian Cao; Bo Xu; Yidong Xia; Jiang Yin; Zhiguo Liu

doi:10.1016/j.commatsci.2012.10.020

Electric field modulated dispersion and aggregation of Ti atoms on graphene for hydrogen storage

Yanhua Guo, Juexian Cao, Bo Xu, Yidong Xia, Jiang Yin, Zhiguo Liu

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

10 Scopus citations

Abstract

The hydrogen adsorption on Ti-coated graphene under an external electric field was investigated through the first-principle calculations. Strikingly, the external electric field not only stabilizes the dispersion of Ti atoms on graphene against aggregating, but also enhances the hydrogen storage capacity. Furthermore, our calculations revealed that the external electric field can effectively tune the hydrogen adsorption energy, providing an effective approach for the hydrogen adsorption and desorption for hydrogen storage applications.

Original language	English
Pages (from-to)	61-65
Number of pages	5
Journal	Computational Materials Science
Volume	68
DOIs	https://doi.org/10.1016/j.commatsci.2012.10.020
State	Published - Feb 2013
Externally published	Yes

Keywords

Adsorption energy
Electric field
Graphene
Hydrogen storage

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10.1016/j.commatsci.2012.10.020

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title = "Electric field modulated dispersion and aggregation of Ti atoms on graphene for hydrogen storage",

abstract = "The hydrogen adsorption on Ti-coated graphene under an external electric field was investigated through the first-principle calculations. Strikingly, the external electric field not only stabilizes the dispersion of Ti atoms on graphene against aggregating, but also enhances the hydrogen storage capacity. Furthermore, our calculations revealed that the external electric field can effectively tune the hydrogen adsorption energy, providing an effective approach for the hydrogen adsorption and desorption for hydrogen storage applications.",

keywords = "Adsorption energy, Electric field, Graphene, Hydrogen storage",

author = "Yanhua Guo and Juexian Cao and Bo Xu and Yidong Xia and Jiang Yin and Zhiguo Liu",

year = "2013",

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doi = "10.1016/j.commatsci.2012.10.020",

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AU - Guo, Yanhua

AU - Cao, Juexian

AU - Xu, Bo

AU - Xia, Yidong

AU - Yin, Jiang

AU - Liu, Zhiguo

PY - 2013/2

Y1 - 2013/2

N2 - The hydrogen adsorption on Ti-coated graphene under an external electric field was investigated through the first-principle calculations. Strikingly, the external electric field not only stabilizes the dispersion of Ti atoms on graphene against aggregating, but also enhances the hydrogen storage capacity. Furthermore, our calculations revealed that the external electric field can effectively tune the hydrogen adsorption energy, providing an effective approach for the hydrogen adsorption and desorption for hydrogen storage applications.

AB - The hydrogen adsorption on Ti-coated graphene under an external electric field was investigated through the first-principle calculations. Strikingly, the external electric field not only stabilizes the dispersion of Ti atoms on graphene against aggregating, but also enhances the hydrogen storage capacity. Furthermore, our calculations revealed that the external electric field can effectively tune the hydrogen adsorption energy, providing an effective approach for the hydrogen adsorption and desorption for hydrogen storage applications.

KW - Adsorption energy

KW - Electric field

KW - Graphene

KW - Hydrogen storage

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U2 - 10.1016/j.commatsci.2012.10.020

DO - 10.1016/j.commatsci.2012.10.020

M3 - 文章

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SN - 0927-0256

VL - 68

SP - 61

EP - 65

JO - Computational Materials Science

JF - Computational Materials Science

ER -

Electric field modulated dispersion and aggregation of Ti atoms on graphene for hydrogen storage

Abstract

Keywords

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