Molecular hydrogen storage in fullerenes: A dispersion-corrected density functional theory study

Deborah Durbin; Neil L Allan; C. Malardier-Jugroot

doi:10.1016/j.ijhydene.2016.05.001

Molecular hydrogen storage in fullerenes: A dispersion-corrected density functional theory study

Deborah Durbin, Neil L Allan, C. Malardier-Jugroot

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Abstract

H₂ physisorption within curved carbon nanomaterials for potential fuel storage on board vehicles is studied using dispersion-corrected Density Functional Theory. Full C_n (n = 20, 60, 180, 540, 960) fullerenes were considered along with single-walled carbon nanotubes ((3,3), (5,5), (9,9)) and graphene to investigate the effects of curvature, confinement, platinum and non-metal (B, N, O) dopants, C_fullerene–H₂ and H₂H₂ distances, H₂ orientation on C_fullerene–H₂ interactions. The study mainly focuses on H₂ stored within the fullerene with some investigation into external H₂. A significant attractive C_fullerene–H₂ interaction energy of −28 kJ/mol is observed for H₂ in curved carbon nanomaterials where H₂ molecules are located ca. 2.9 Å from carbon atoms in a highly confined system. Dopants have the potential to increase the favourability of C_fullerene–H₂ interactions when multiple H₂ molecules are present by affecting the orientation of H₂ molecules within the carbon nanomaterial. This paper presents analysis of several carbon nanosystems and then proposes possible materials for H₂ storage on board vehicles.

Original language	English
Pages (from-to)	13116-13130
Number of pages	15
Journal	International Journal of Hydrogen Energy
Volume	41
Issue number	30
Early online date	6 Jun 2016
DOIs	https://doi.org/10.1016/j.ijhydene.2016.05.001
Publication status	Published - 10 Aug 2016

Keywords

Hydrogen storage
Carbon nanomaterials
Metal and non-metal dopants
Density functional theory
Curvature
Confinement

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10.1016/j.ijhydene.2016.05.001

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Accepted author manuscript, 1.89 MBLicence: CC BY-NC-ND

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title = "Molecular hydrogen storage in fullerenes: A dispersion-corrected density functional theory study",

abstract = "H2 physisorption within curved carbon nanomaterials for potential fuel storage on board vehicles is studied using dispersion-corrected Density Functional Theory. Full Cn (n = 20, 60, 180, 540, 960) fullerenes were considered along with single-walled carbon nanotubes ((3,3), (5,5), (9,9)) and graphene to investigate the effects of curvature, confinement, platinum and non-metal (B, N, O) dopants, Cfullerene–H2 and H2H2 distances, H2 orientation on Cfullerene–H2 interactions. The study mainly focuses on H2 stored within the fullerene with some investigation into external H2. A significant attractive Cfullerene–H2 interaction energy of −28 kJ/mol is observed for H2 in curved carbon nanomaterials where H2 molecules are located ca. 2.9 {\AA} from carbon atoms in a highly confined system. Dopants have the potential to increase the favourability of Cfullerene–H2 interactions when multiple H2 molecules are present by affecting the orientation of H2 molecules within the carbon nanomaterial. This paper presents analysis of several carbon nanosystems and then proposes possible materials for H2 storage on board vehicles.",

keywords = "Hydrogen storage, Carbon nanomaterials, Metal and non-metal dopants, Density functional theory, Curvature, Confinement",

author = "Deborah Durbin and Allan, {Neil L} and C. Malardier-Jugroot",

year = "2016",

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doi = "10.1016/j.ijhydene.2016.05.001",

language = "English",

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TY - JOUR

T1 - Molecular hydrogen storage in fullerenes

T2 - A dispersion-corrected density functional theory study

AU - Durbin, Deborah

AU - Allan, Neil L

AU - Malardier-Jugroot, C.

PY - 2016/8/10

Y1 - 2016/8/10

N2 - H2 physisorption within curved carbon nanomaterials for potential fuel storage on board vehicles is studied using dispersion-corrected Density Functional Theory. Full Cn (n = 20, 60, 180, 540, 960) fullerenes were considered along with single-walled carbon nanotubes ((3,3), (5,5), (9,9)) and graphene to investigate the effects of curvature, confinement, platinum and non-metal (B, N, O) dopants, Cfullerene–H2 and H2H2 distances, H2 orientation on Cfullerene–H2 interactions. The study mainly focuses on H2 stored within the fullerene with some investigation into external H2. A significant attractive Cfullerene–H2 interaction energy of −28 kJ/mol is observed for H2 in curved carbon nanomaterials where H2 molecules are located ca. 2.9 Å from carbon atoms in a highly confined system. Dopants have the potential to increase the favourability of Cfullerene–H2 interactions when multiple H2 molecules are present by affecting the orientation of H2 molecules within the carbon nanomaterial. This paper presents analysis of several carbon nanosystems and then proposes possible materials for H2 storage on board vehicles.

AB - H2 physisorption within curved carbon nanomaterials for potential fuel storage on board vehicles is studied using dispersion-corrected Density Functional Theory. Full Cn (n = 20, 60, 180, 540, 960) fullerenes were considered along with single-walled carbon nanotubes ((3,3), (5,5), (9,9)) and graphene to investigate the effects of curvature, confinement, platinum and non-metal (B, N, O) dopants, Cfullerene–H2 and H2H2 distances, H2 orientation on Cfullerene–H2 interactions. The study mainly focuses on H2 stored within the fullerene with some investigation into external H2. A significant attractive Cfullerene–H2 interaction energy of −28 kJ/mol is observed for H2 in curved carbon nanomaterials where H2 molecules are located ca. 2.9 Å from carbon atoms in a highly confined system. Dopants have the potential to increase the favourability of Cfullerene–H2 interactions when multiple H2 molecules are present by affecting the orientation of H2 molecules within the carbon nanomaterial. This paper presents analysis of several carbon nanosystems and then proposes possible materials for H2 storage on board vehicles.

KW - Hydrogen storage

KW - Carbon nanomaterials

KW - Metal and non-metal dopants

KW - Density functional theory

KW - Curvature

KW - Confinement

U2 - 10.1016/j.ijhydene.2016.05.001

DO - 10.1016/j.ijhydene.2016.05.001

M3 - Article (Academic Journal)

VL - 41

SP - 13116

EP - 13130

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

SN - 0360-3199

IS - 30

ER -

Molecular hydrogen storage in fullerenes: A dispersion-corrected density functional theory study

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