Hydrogen storage in pillared Li-dispersed boron carbide nanotubes

Xiaojun Wu; Yi Gao; X. C. Zeng

doi:10.1021/jp710022y

Hydrogen storage in pillared Li-dispersed boron carbide nanotubes

Xiaojun Wu, Yi Gao, X. C. Zeng

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

119 Citations (Scopus)

Abstract

Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes are capable of storing hydrogen with a mass density higher than 6.0 wt% and a volumetric density higher than 45 g/L. The boron substitution in carbon nanotube greatly enhances the binding energy of Li atom to the nanotube, and this binding energy (∼2.7 eV) is greater than the cohesive energy of lithium metal (∼1.7 eV), preventing lithium from clustering at high lithium doping concentration. The adsorption energy of hydrogen on the Li-dispersed boron carbide nanotube is in the range of 10-24 kJ/mol, suitable for reversible H₂ adsorption/desorption at room temperature. The aim of this theoretical study is to stimulate future experimental tests on the hydrogen-storage capability in porous boron-carbon systems (e.g., microporous boron carbides) with sufficiently large interior surfaces coated with submonolayer lithium. © 2008 American Chemical Society.

Original language	English
Pages (from-to)	8458-8463
Journal	The Journal of Physical Chemistry C
Volume	112
Issue number	22
DOIs	https://doi.org/10.1021/jp710022y
Publication status	Published - 5 Jun 2008
Externally published	Yes

Bibliographical note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

UN SDGs

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

SDG 7 Affordable and Clean Energy

Access Output

10.1021/jp710022y

Other Access Options

Check CityUHK Library

Permanent Link

Right click to copy link

Cite this

@article{fe836ddbed634bec99aa59eab3abdff0,

title = "Hydrogen storage in pillared Li-dispersed boron carbide nanotubes",

abstract = "Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes are capable of storing hydrogen with a mass density higher than 6.0 wt% and a volumetric density higher than 45 g/L. The boron substitution in carbon nanotube greatly enhances the binding energy of Li atom to the nanotube, and this binding energy (∼2.7 eV) is greater than the cohesive energy of lithium metal (∼1.7 eV), preventing lithium from clustering at high lithium doping concentration. The adsorption energy of hydrogen on the Li-dispersed boron carbide nanotube is in the range of 10-24 kJ/mol, suitable for reversible H2 adsorption/desorption at room temperature. The aim of this theoretical study is to stimulate future experimental tests on the hydrogen-storage capability in porous boron-carbon systems (e.g., microporous boron carbides) with sufficiently large interior surfaces coated with submonolayer lithium. {\textcopyright} 2008 American Chemical Society.",

author = "Xiaojun Wu and Yi Gao and Zeng, {X. C.}",

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].",

year = "2008",

month = jun,

day = "5",

doi = "10.1021/jp710022y",

language = "English",

volume = "112",

pages = "8458--8463",

journal = "The Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "22",

}

TY - JOUR

T1 - Hydrogen storage in pillared Li-dispersed boron carbide nanotubes

AU - Wu, Xiaojun

AU - Gao, Yi

AU - Zeng, X. C.

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2008/6/5

Y1 - 2008/6/5

N2 - Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes are capable of storing hydrogen with a mass density higher than 6.0 wt% and a volumetric density higher than 45 g/L. The boron substitution in carbon nanotube greatly enhances the binding energy of Li atom to the nanotube, and this binding energy (∼2.7 eV) is greater than the cohesive energy of lithium metal (∼1.7 eV), preventing lithium from clustering at high lithium doping concentration. The adsorption energy of hydrogen on the Li-dispersed boron carbide nanotube is in the range of 10-24 kJ/mol, suitable for reversible H2 adsorption/desorption at room temperature. The aim of this theoretical study is to stimulate future experimental tests on the hydrogen-storage capability in porous boron-carbon systems (e.g., microporous boron carbides) with sufficiently large interior surfaces coated with submonolayer lithium. © 2008 American Chemical Society.

AB - Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes are capable of storing hydrogen with a mass density higher than 6.0 wt% and a volumetric density higher than 45 g/L. The boron substitution in carbon nanotube greatly enhances the binding energy of Li atom to the nanotube, and this binding energy (∼2.7 eV) is greater than the cohesive energy of lithium metal (∼1.7 eV), preventing lithium from clustering at high lithium doping concentration. The adsorption energy of hydrogen on the Li-dispersed boron carbide nanotube is in the range of 10-24 kJ/mol, suitable for reversible H2 adsorption/desorption at room temperature. The aim of this theoretical study is to stimulate future experimental tests on the hydrogen-storage capability in porous boron-carbon systems (e.g., microporous boron carbides) with sufficiently large interior surfaces coated with submonolayer lithium. © 2008 American Chemical Society.

UR - http://www.scopus.com/inward/record.url?scp=46049093267&partnerID=8YFLogxK

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-46049093267&origin=recordpage

U2 - 10.1021/jp710022y

DO - 10.1021/jp710022y

M3 - RGC 21 - Publication in refereed journal

SN - 1932-7447

VL - 112

SP - 8458

EP - 8463

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

IS - 22

ER -

Hydrogen storage in pillared Li-dispersed boron carbide nanotubes

Abstract

Bibliographical note

UN SDGs

Access Output

Other Access Options

Permanent Link

Other Files and Links

Fingerprint

Cite this