Calcium-decorated, hydroxylated single-walled carbon nanotubes for hydrogen storage: A first-principles study

Manh Cuong Nguyen; Moon Hyun Cha; Jaehyun Bae; Youngkuk Kim; Minsung Kim; Jisoon Ihm

doi:10.1002/cphc.201000790

Calcium-decorated, hydroxylated single-walled carbon nanotubes for hydrogen storage: A first-principles study

Manh Cuong Nguyen
, Moon Hyun Cha
, Jaehyun Bae
, Youngkuk Kim
, Minsung Kim
, Jisoon Ihm

Seoul National University

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

6 Scopus citations

Abstract

Soaking up the H₂: Hydroxylated single-walled carbon nanotubes can be a promising candidate for high-capacity hydrogen storage material since the binding energy of the Ca atom on the hydroxyl group is larger than the bulk cohesive energy of Ca, suppressing the undesirable cluster formation of Ca atoms. Each Ca atom adsorbed on the hydroxyl group can bind up to seven H ₂ molecules (see picture).

Original language	English
Pages (from-to)	777-780
Number of pages	4
Journal	ChemPhysChem
Volume	12
Issue number	4
DOIs	https://doi.org/10.1002/cphc.201000790
State	Published - 14 Mar 2011
Externally published	Yes

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

ab initio calculations
calcium
hydrogen storage
hydroxylation
nanotubes

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10.1002/cphc.201000790

Cite this

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title = "Calcium-decorated, hydroxylated single-walled carbon nanotubes for hydrogen storage: A first-principles study",

abstract = "Soaking up the H2: Hydroxylated single-walled carbon nanotubes can be a promising candidate for high-capacity hydrogen storage material since the binding energy of the Ca atom on the hydroxyl group is larger than the bulk cohesive energy of Ca, suppressing the undesirable cluster formation of Ca atoms. Each Ca atom adsorbed on the hydroxyl group can bind up to seven H 2 molecules (see picture).",

keywords = "ab initio calculations, calcium, hydrogen storage, hydroxylation, nanotubes",

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T2 - A first-principles study

AU - Nguyen, Manh Cuong

AU - Cha, Moon Hyun

AU - Bae, Jaehyun

AU - Kim, Youngkuk

AU - Kim, Minsung

AU - Ihm, Jisoon

PY - 2011/3/14

Y1 - 2011/3/14

N2 - Soaking up the H2: Hydroxylated single-walled carbon nanotubes can be a promising candidate for high-capacity hydrogen storage material since the binding energy of the Ca atom on the hydroxyl group is larger than the bulk cohesive energy of Ca, suppressing the undesirable cluster formation of Ca atoms. Each Ca atom adsorbed on the hydroxyl group can bind up to seven H 2 molecules (see picture).

AB - Soaking up the H2: Hydroxylated single-walled carbon nanotubes can be a promising candidate for high-capacity hydrogen storage material since the binding energy of the Ca atom on the hydroxyl group is larger than the bulk cohesive energy of Ca, suppressing the undesirable cluster formation of Ca atoms. Each Ca atom adsorbed on the hydroxyl group can bind up to seven H 2 molecules (see picture).

KW - ab initio calculations

KW - calcium

KW - hydrogen storage

KW - hydroxylation

KW - nanotubes

UR - https://www.scopus.com/pages/publications/79952467670

U2 - 10.1002/cphc.201000790

DO - 10.1002/cphc.201000790

M3 - Article

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ER -

Calcium-decorated, hydroxylated single-walled carbon nanotubes for hydrogen storage: A first-principles study

Abstract

UN SDGs

Keywords

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