Interaction between nanobuds and hydrogen molecules: A first-principles study

Xiaoxiong X. Wang; Chunguang Ma; Kai Chen; Hongnian Li; Peng Wang

doi:10.1016/j.physleta.2009.10.029

Interaction between nanobuds and hydrogen molecules: A first-principles study

Xiaoxiong X. Wang, Chunguang Ma, Kai Chen, Hongnian Li, Peng Wang

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11 Scopus citations

Abstract

Hydrogen storage materials are crucial for the wide application of hydrogen in fuel cells. In this Letter, the interaction between hydrogen molecules and nanobuds has been studied using the Dmol3 package. The results show that the adsorption energies of hydrogen molecules onto nanobuds range from 0.069 eV to 0.115 eV, and that the adsorption energies are not sensitive to the nanobuds' structures but closely related to the number of carbon atoms around H₂ molecules. The energy barrier of a hydrogen molecule entering C176 is 2.38 eV. Each C176 nanobud can accommodate four H₂ molecules. The stress existing in nanobuds induces alterative charge distribution, which can improve the hydrogen storage performance of nanobuds to a certain extent.

Original language	English
Pages (from-to)	87-90
Number of pages	4
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	374
Issue number	1
DOIs	https://doi.org/10.1016/j.physleta.2009.10.029
State	Published - 14 Dec 2009
Externally published	Yes

Keywords

First-principles
Hydrogen molecules
Interaction
Nanobuds

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10.1016/j.physleta.2009.10.029

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title = "Interaction between nanobuds and hydrogen molecules: A first-principles study",

abstract = "Hydrogen storage materials are crucial for the wide application of hydrogen in fuel cells. In this Letter, the interaction between hydrogen molecules and nanobuds has been studied using the Dmol3 package. The results show that the adsorption energies of hydrogen molecules onto nanobuds range from 0.069 eV to 0.115 eV, and that the adsorption energies are not sensitive to the nanobuds' structures but closely related to the number of carbon atoms around H2 molecules. The energy barrier of a hydrogen molecule entering C176 is 2.38 eV. Each C176 nanobud can accommodate four H2 molecules. The stress existing in nanobuds induces alterative charge distribution, which can improve the hydrogen storage performance of nanobuds to a certain extent.",

keywords = "First-principles, Hydrogen molecules, Interaction, Nanobuds",

author = "Wang, {Xiaoxiong X.} and Chunguang Ma and Kai Chen and Hongnian Li and Peng Wang",

note = "Funding Information: We devote this Letter to the 60th anniversary of People's Republic of China. This work was supported by the Research Development Fund of Nanjing University of Science and Technology under Grant No. AB96331 and the Research Start-up Fund of Nanjing University of Science and Technology under Grant No. AB41148 and the National Natural Science Foundation of China ( 10674115 ).",

year = "2009",

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doi = "10.1016/j.physleta.2009.10.029",

language = "English",

volume = "374",

pages = "87--90",

journal = "Physics Letters, Section A: General, Atomic and Solid State Physics",

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publisher = "Elsevier B.V.",

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T1 - Interaction between nanobuds and hydrogen molecules

T2 - A first-principles study

AU - Wang, Xiaoxiong X.

AU - Ma, Chunguang

AU - Chen, Kai

AU - Li, Hongnian

AU - Wang, Peng

N1 - Funding Information: We devote this Letter to the 60th anniversary of People's Republic of China. This work was supported by the Research Development Fund of Nanjing University of Science and Technology under Grant No. AB96331 and the Research Start-up Fund of Nanjing University of Science and Technology under Grant No. AB41148 and the National Natural Science Foundation of China ( 10674115 ).

PY - 2009/12/14

Y1 - 2009/12/14

N2 - Hydrogen storage materials are crucial for the wide application of hydrogen in fuel cells. In this Letter, the interaction between hydrogen molecules and nanobuds has been studied using the Dmol3 package. The results show that the adsorption energies of hydrogen molecules onto nanobuds range from 0.069 eV to 0.115 eV, and that the adsorption energies are not sensitive to the nanobuds' structures but closely related to the number of carbon atoms around H2 molecules. The energy barrier of a hydrogen molecule entering C176 is 2.38 eV. Each C176 nanobud can accommodate four H2 molecules. The stress existing in nanobuds induces alterative charge distribution, which can improve the hydrogen storage performance of nanobuds to a certain extent.

AB - Hydrogen storage materials are crucial for the wide application of hydrogen in fuel cells. In this Letter, the interaction between hydrogen molecules and nanobuds has been studied using the Dmol3 package. The results show that the adsorption energies of hydrogen molecules onto nanobuds range from 0.069 eV to 0.115 eV, and that the adsorption energies are not sensitive to the nanobuds' structures but closely related to the number of carbon atoms around H2 molecules. The energy barrier of a hydrogen molecule entering C176 is 2.38 eV. Each C176 nanobud can accommodate four H2 molecules. The stress existing in nanobuds induces alterative charge distribution, which can improve the hydrogen storage performance of nanobuds to a certain extent.

KW - First-principles

KW - Hydrogen molecules

KW - Interaction

KW - Nanobuds

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U2 - 10.1016/j.physleta.2009.10.029

DO - 10.1016/j.physleta.2009.10.029

M3 - Article

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SN - 0375-9601

VL - 374

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EP - 90

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 1

ER -

Interaction between nanobuds and hydrogen molecules: A first-principles study

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Keywords

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