Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Ededet A. Eno; Hitler Louis; Precious S. Akpainyang; Onyinye J. Ikenyirimba; Tomsmith O. Unimuke; Offiong E. Offiong; Adedapo S. Adeyinka

doi:10.1021/acsaem.3c00587

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Ededet A. Eno, Hitler Louis, Precious S. Akpainyang, Onyinye J. Ikenyirimba, Tomsmith O. Unimuke, Offiong E. Offiong, Adedapo S. Adeyinka

Chemical Sciences

University of Calabar

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

3 Citations (Scopus)

Abstract

The stabilities, electronic properties, and reactivities of hydrogen interactions with Cu-, Ag-, and Au-decorated aluminum nanotubes (AlNNT), H₂-AlNNT, H₂-Ag@AlNNT, H₂-Au@AlNN T, and H₂-Cu@AlNNT, for efficient hydrogen storage were investigated using density functional theory (DFT) computations at the ωB97XD/def2svp level of theory. The electron shared by H₂-Ag@AlNNT, H₂-Au@AlNNT, and H₂-Cu@AlNNT, as well as the chemical bond created with the adsorbed hydrogen molecule, indicate chemisorption from the electron localization function (ELF) analysis, which is compatible with the adsorption energies obtained. H₂-Cu@AlNNT exhibited molecular physisorption with an average hydrogen adsorption energy (E_ads) of −0.027 eV, whereas H₂-AlNNT, H₂-Ag@AlNNT, and H₂-Au@AlNNT exhibited chemisorption behavior. The molecular adsorption energies for H₂-Ag@AlNNT and H₂-Au@AlNNT were, respectively, −0.136 and −0.081 eV. Thus, in comparison to the other H₂-adsorbed systems under investigation, the highest obtained adsorption energies were observed for these two decorated nanotube systems, respectively. H₂-Ag@AlNNT and H₂-Au@AlNNT are, therefore, better when compared to the other studied materials in terms of storage and adsorption of hydrogen molecules. Additionally, the negative value of E_ads shows that the stated hydrogen molecule’s adsorption is thermodynamically efficient. Also, in comparison with the Department of Energy (DOE) standard, the calculated wt % values for the studied systems were found to be 6.0 and 5.8 wt % for the AlNNT and metal-decorated systems, respectively. This is quite lower than the recommended standard; however, adsorption of more hydrogen molecules and surface engineering could improve the obtained wt %. The desorption temperature was also found to be within the required range for storage materials, according to DOE. Ab initio molecular dynamics simulation also confirms surface stability. Correspondingly, the NCI analysis reveals that the nature of the connection is linked to van der Waals forces and that the hydrogen molecule interacts well with the adsorbent surfaces. These phenomenal results enshrined probably the noble metal-decorated AlN nanotube materials as efficient reservoir materials for hydrogen storage.

Original language	English
Pages (from-to)	4437-4452
Number of pages	16
Journal	ACS Applied Energy Materials
Volume	6
Issue number	8
DOIs	https://doi.org/10.1021/acsaem.3c00587
Publication status	Published - 24 Apr 2023

Keywords

aluminum nitride nanotube
density functional theory (DFT)
hydrogen storage
noble metal decoration

ASJC Scopus subject areas

Chemical Engineering (miscellaneous)
Energy Engineering and Power Technology
Electrochemistry
Materials Chemistry
Electrical and Electronic Engineering

UN SDGs

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

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10.1021/acsaem.3c00587

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@article{cf4f176046734ec69c4e1cc1bf882053,

title = "Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application",

abstract = "The stabilities, electronic properties, and reactivities of hydrogen interactions with Cu-, Ag-, and Au-decorated aluminum nanotubes (AlNNT), H2-AlNNT, H2-Ag@AlNNT, H2-Au@AlNN T, and H2-Cu@AlNNT, for efficient hydrogen storage were investigated using density functional theory (DFT) computations at the ωB97XD/def2svp level of theory. The electron shared by H2-Ag@AlNNT, H2-Au@AlNNT, and H2-Cu@AlNNT, as well as the chemical bond created with the adsorbed hydrogen molecule, indicate chemisorption from the electron localization function (ELF) analysis, which is compatible with the adsorption energies obtained. H2-Cu@AlNNT exhibited molecular physisorption with an average hydrogen adsorption energy (Eads) of −0.027 eV, whereas H2-AlNNT, H2-Ag@AlNNT, and H2-Au@AlNNT exhibited chemisorption behavior. The molecular adsorption energies for H2-Ag@AlNNT and H2-Au@AlNNT were, respectively, −0.136 and −0.081 eV. Thus, in comparison to the other H2-adsorbed systems under investigation, the highest obtained adsorption energies were observed for these two decorated nanotube systems, respectively. H2-Ag@AlNNT and H2-Au@AlNNT are, therefore, better when compared to the other studied materials in terms of storage and adsorption of hydrogen molecules. Additionally, the negative value of Eads shows that the stated hydrogen molecule{\textquoteright}s adsorption is thermodynamically efficient. Also, in comparison with the Department of Energy (DOE) standard, the calculated wt % values for the studied systems were found to be 6.0 and 5.8 wt % for the AlNNT and metal-decorated systems, respectively. This is quite lower than the recommended standard; however, adsorption of more hydrogen molecules and surface engineering could improve the obtained wt %. The desorption temperature was also found to be within the required range for storage materials, according to DOE. Ab initio molecular dynamics simulation also confirms surface stability. Correspondingly, the NCI analysis reveals that the nature of the connection is linked to van der Waals forces and that the hydrogen molecule interacts well with the adsorbent surfaces. These phenomenal results enshrined probably the noble metal-decorated AlN nanotube materials as efficient reservoir materials for hydrogen storage.",

keywords = "aluminum nitride nanotube, density functional theory (DFT), hydrogen storage, noble metal decoration",

author = "Eno, {Ededet A.} and Hitler Louis and Akpainyang, {Precious S.} and Ikenyirimba, {Onyinye J.} and Unimuke, {Tomsmith O.} and Offiong, {Offiong E.} and Adeyinka, {Adedapo S.}",

note = "Publisher Copyright: {\textcopyright} 2023 American Chemical Society.",

year = "2023",

month = apr,

day = "24",

doi = "10.1021/acsaem.3c00587",

language = "English",

volume = "6",

pages = "4437--4452",

journal = "ACS Applied Energy Materials",

issn = "2574-0962",

publisher = "American Chemical Society",

number = "8",

}

TY - JOUR

T1 - Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

AU - Eno, Ededet A.

AU - Louis, Hitler

AU - Akpainyang, Precious S.

AU - Ikenyirimba, Onyinye J.

AU - Unimuke, Tomsmith O.

AU - Offiong, Offiong E.

AU - Adeyinka, Adedapo S.

PY - 2023/4/24

Y1 - 2023/4/24

N2 - The stabilities, electronic properties, and reactivities of hydrogen interactions with Cu-, Ag-, and Au-decorated aluminum nanotubes (AlNNT), H2-AlNNT, H2-Ag@AlNNT, H2-Au@AlNN T, and H2-Cu@AlNNT, for efficient hydrogen storage were investigated using density functional theory (DFT) computations at the ωB97XD/def2svp level of theory. The electron shared by H2-Ag@AlNNT, H2-Au@AlNNT, and H2-Cu@AlNNT, as well as the chemical bond created with the adsorbed hydrogen molecule, indicate chemisorption from the electron localization function (ELF) analysis, which is compatible with the adsorption energies obtained. H2-Cu@AlNNT exhibited molecular physisorption with an average hydrogen adsorption energy (Eads) of −0.027 eV, whereas H2-AlNNT, H2-Ag@AlNNT, and H2-Au@AlNNT exhibited chemisorption behavior. The molecular adsorption energies for H2-Ag@AlNNT and H2-Au@AlNNT were, respectively, −0.136 and −0.081 eV. Thus, in comparison to the other H2-adsorbed systems under investigation, the highest obtained adsorption energies were observed for these two decorated nanotube systems, respectively. H2-Ag@AlNNT and H2-Au@AlNNT are, therefore, better when compared to the other studied materials in terms of storage and adsorption of hydrogen molecules. Additionally, the negative value of Eads shows that the stated hydrogen molecule’s adsorption is thermodynamically efficient. Also, in comparison with the Department of Energy (DOE) standard, the calculated wt % values for the studied systems were found to be 6.0 and 5.8 wt % for the AlNNT and metal-decorated systems, respectively. This is quite lower than the recommended standard; however, adsorption of more hydrogen molecules and surface engineering could improve the obtained wt %. The desorption temperature was also found to be within the required range for storage materials, according to DOE. Ab initio molecular dynamics simulation also confirms surface stability. Correspondingly, the NCI analysis reveals that the nature of the connection is linked to van der Waals forces and that the hydrogen molecule interacts well with the adsorbent surfaces. These phenomenal results enshrined probably the noble metal-decorated AlN nanotube materials as efficient reservoir materials for hydrogen storage.

AB - The stabilities, electronic properties, and reactivities of hydrogen interactions with Cu-, Ag-, and Au-decorated aluminum nanotubes (AlNNT), H2-AlNNT, H2-Ag@AlNNT, H2-Au@AlNN T, and H2-Cu@AlNNT, for efficient hydrogen storage were investigated using density functional theory (DFT) computations at the ωB97XD/def2svp level of theory. The electron shared by H2-Ag@AlNNT, H2-Au@AlNNT, and H2-Cu@AlNNT, as well as the chemical bond created with the adsorbed hydrogen molecule, indicate chemisorption from the electron localization function (ELF) analysis, which is compatible with the adsorption energies obtained. H2-Cu@AlNNT exhibited molecular physisorption with an average hydrogen adsorption energy (Eads) of −0.027 eV, whereas H2-AlNNT, H2-Ag@AlNNT, and H2-Au@AlNNT exhibited chemisorption behavior. The molecular adsorption energies for H2-Ag@AlNNT and H2-Au@AlNNT were, respectively, −0.136 and −0.081 eV. Thus, in comparison to the other H2-adsorbed systems under investigation, the highest obtained adsorption energies were observed for these two decorated nanotube systems, respectively. H2-Ag@AlNNT and H2-Au@AlNNT are, therefore, better when compared to the other studied materials in terms of storage and adsorption of hydrogen molecules. Additionally, the negative value of Eads shows that the stated hydrogen molecule’s adsorption is thermodynamically efficient. Also, in comparison with the Department of Energy (DOE) standard, the calculated wt % values for the studied systems were found to be 6.0 and 5.8 wt % for the AlNNT and metal-decorated systems, respectively. This is quite lower than the recommended standard; however, adsorption of more hydrogen molecules and surface engineering could improve the obtained wt %. The desorption temperature was also found to be within the required range for storage materials, according to DOE. Ab initio molecular dynamics simulation also confirms surface stability. Correspondingly, the NCI analysis reveals that the nature of the connection is linked to van der Waals forces and that the hydrogen molecule interacts well with the adsorbent surfaces. These phenomenal results enshrined probably the noble metal-decorated AlN nanotube materials as efficient reservoir materials for hydrogen storage.

KW - aluminum nitride nanotube

KW - density functional theory (DFT)

KW - hydrogen storage

KW - noble metal decoration

UR - http://www.scopus.com/inward/record.url?scp=85152737025&partnerID=8YFLogxK

U2 - 10.1021/acsaem.3c00587

DO - 10.1021/acsaem.3c00587

M3 - Article

AN - SCOPUS:85152737025

SN - 2574-0962

VL - 6

SP - 4437

EP - 4452

JO - ACS Applied Energy Materials

JF - ACS Applied Energy Materials

IS - 8

ER -

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

Abstract

Keywords

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