Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex

Naveen Kosar; Maryium Bibi; Faizan Ullah; Mazhar Amjad Gilani; Mohammed Salim Akhter; Khurshid Ayub; Tariq Mahmood

doi:10.1007/s10904-022-02516-5

Reversible H₂ Storage Capacity of Ni Functionalized Carbyne (C₁₀) Complex

Naveen Kosar
, Maryium Bibi
, Faizan Ullah
, Mazhar Amjad Gilani
, Mohammed Salim Akhter
, Khurshid Ayub^*
, Tariq Mahmood^*

^*Corresponding author for this work

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

4 Scopus citations

Abstract

In this study, we explored the reversible hydrogen storage capacity of Ni functionalized C₁₀ carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. NiC₁₀ complex is observed to be more sensitive toward hydrogen adsorption compared to isolated C₁₀ carbyne. The nH₂-NiC10 complexes are stable when n ≤ 5, and adsorption energies are in the range of − 0.89 to − 0.22 eV/H₂ molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of H₂, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne C₁₀ complex for the storage of hydrogen and applications in fuel cells.

Original language	English
Pages (from-to)	515-528
Number of pages	14
Journal	Journal of Inorganic and Organometallic Polymers and Materials
Volume	33
Issue number	2
DOIs	https://doi.org/10.1007/s10904-022-02516-5
State	Published - Feb 2023
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2022, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.

UN SDGs

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

SDG 7 Affordable and Clean Energy

Keywords

C10 carbyne
CCSD(T)
Hydrogen storage
Molecular dynamics

ASJC Scopus subject areas

Polymers and Plastics
Materials Chemistry

Access to Document

10.1007/s10904-022-02516-5

Cite this

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title = "Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex",

abstract = "In this study, we explored the reversible hydrogen storage capacity of Ni functionalized C10 carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. NiC10 complex is observed to be more sensitive toward hydrogen adsorption compared to isolated C10 carbyne. The nH2-NiC10 complexes are stable when n ≤ 5, and adsorption energies are in the range of − 0.89 to − 0.22 eV/H2 molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt\% for hydrogen molecule. For desorption of H2, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne C10 complex for the storage of hydrogen and applications in fuel cells.",

keywords = "C10 carbyne, CCSD(T), Hydrogen storage, Molecular dynamics",

author = "Naveen Kosar and Maryium Bibi and Faizan Ullah and Gilani, \{Mazhar Amjad\} and Akhter, \{Mohammed Salim\} and Khurshid Ayub and Tariq Mahmood",

note = "Publisher Copyright: {\textcopyright} 2022, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.",

year = "2023",

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doi = "10.1007/s10904-022-02516-5",

language = "English",

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AU - Kosar, Naveen

AU - Bibi, Maryium

AU - Ullah, Faizan

AU - Gilani, Mazhar Amjad

AU - Akhter, Mohammed Salim

AU - Ayub, Khurshid

AU - Mahmood, Tariq

PY - 2023/2

Y1 - 2023/2

N2 - In this study, we explored the reversible hydrogen storage capacity of Ni functionalized C10 carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. NiC10 complex is observed to be more sensitive toward hydrogen adsorption compared to isolated C10 carbyne. The nH2-NiC10 complexes are stable when n ≤ 5, and adsorption energies are in the range of − 0.89 to − 0.22 eV/H2 molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of H2, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne C10 complex for the storage of hydrogen and applications in fuel cells.

AB - In this study, we explored the reversible hydrogen storage capacity of Ni functionalized C10 carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. NiC10 complex is observed to be more sensitive toward hydrogen adsorption compared to isolated C10 carbyne. The nH2-NiC10 complexes are stable when n ≤ 5, and adsorption energies are in the range of − 0.89 to − 0.22 eV/H2 molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of H2, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne C10 complex for the storage of hydrogen and applications in fuel cells.

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KW - CCSD(T)

KW - Hydrogen storage

KW - Molecular dynamics

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