Activation of metal-free porous basal plane of biphenylene through defects engineering for hydrogen evolution reaction

Mihir Ranjan Sahoo; Avijeet Ray; Rajeev Ahuja; Nirpendra Singh

doi:10.1016/j.ijhydene.2022.11.298

Activation of metal-free porous basal plane of biphenylene through defects engineering for hydrogen evolution reaction

Mihir Ranjan Sahoo, Avijeet Ray, Rajeev Ahuja, Nirpendra Singh

Physics

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

12 Scopus citations

Abstract

The biggest challenge in the commercial application of electrochemical reduction of water through the hydrogen evolution reaction (HER) is hampered due to the scarcity of inexpensive and efficient catalysts. Herein, we propose a metal-free biphenylene nanosheet, a recently proposed two-dimensional (2D) carbon allotrope, as an excellent HER electrocatalyst. The dynamical and thermal stability of biphenylene nanosheet is validated through phonon dispersion and abinitio molecular dynamics (AIMD) calculations, respectively. At a low H coverage (1/54), the biphenylene nanosheet shows excellent catalytic activity with the Gibbs free energy (ΔG_H∗) of 0.082 eV. The Bdoping and C-vacancy in biphenylene further improve ΔG_H∗ to −0.016 eV and 0.005 eV, respectively. The interactions between the H atom and the nanosheet are explained through the relative position of the p-band center. Our study opens new possibilities to use non-metallic porous materials as highly efficient electrocatalysts for HER.

Original language	British English
Pages (from-to)	10545-10554
Number of pages	10
Journal	International Journal of Hydrogen Energy
Volume	48
Issue number	28
DOIs	https://doi.org/10.1016/j.ijhydene.2022.11.298
State	Published - 1 Apr 2023

Keywords

Biphenylene
Electrocatalysis
Hydrogen evolution
Metal-free catalyst
Porous-carbon

UN SDGs

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

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10.1016/j.ijhydene.2022.11.298

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title = "Activation of metal-free porous basal plane of biphenylene through defects engineering for hydrogen evolution reaction",

abstract = "The biggest challenge in the commercial application of electrochemical reduction of water through the hydrogen evolution reaction (HER) is hampered due to the scarcity of inexpensive and efficient catalysts. Herein, we propose a metal-free biphenylene nanosheet, a recently proposed two-dimensional (2D) carbon allotrope, as an excellent HER electrocatalyst. The dynamical and thermal stability of biphenylene nanosheet is validated through phonon dispersion and abinitio molecular dynamics (AIMD) calculations, respectively. At a low H coverage (1/54), the biphenylene nanosheet shows excellent catalytic activity with the Gibbs free energy (ΔGH∗) of 0.082 eV. The Bdoping and C-vacancy in biphenylene further improve ΔGH∗ to −0.016 eV and 0.005 eV, respectively. The interactions between the H atom and the nanosheet are explained through the relative position of the p-band center. Our study opens new possibilities to use non-metallic porous materials as highly efficient electrocatalysts for HER.",

keywords = "Biphenylene, Electrocatalysis, Hydrogen evolution, Metal-free catalyst, Porous-carbon",

author = "Sahoo, {Mihir Ranjan} and Avijeet Ray and Rajeev Ahuja and Nirpendra Singh",

note = "Funding Information: N. S. acknowledges the financial support from the Khalifa University of Science and Technology, through the startup grant FSU-2020-11/2020. Funding Information: N. S. acknowledges the financial support from the Khalifa University of Science and Technology Publisher Copyright: {\textcopyright} 2022 Hydrogen Energy Publications LLC",

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AU - Sahoo, Mihir Ranjan

AU - Ray, Avijeet

AU - Ahuja, Rajeev

AU - Singh, Nirpendra

N1 - Funding Information: N. S. acknowledges the financial support from the Khalifa University of Science and Technology, through the startup grant FSU-2020-11/2020. Funding Information: N. S. acknowledges the financial support from the Khalifa University of Science and Technology Publisher Copyright: © 2022 Hydrogen Energy Publications LLC

PY - 2023/4/1

Y1 - 2023/4/1

N2 - The biggest challenge in the commercial application of electrochemical reduction of water through the hydrogen evolution reaction (HER) is hampered due to the scarcity of inexpensive and efficient catalysts. Herein, we propose a metal-free biphenylene nanosheet, a recently proposed two-dimensional (2D) carbon allotrope, as an excellent HER electrocatalyst. The dynamical and thermal stability of biphenylene nanosheet is validated through phonon dispersion and abinitio molecular dynamics (AIMD) calculations, respectively. At a low H coverage (1/54), the biphenylene nanosheet shows excellent catalytic activity with the Gibbs free energy (ΔGH∗) of 0.082 eV. The Bdoping and C-vacancy in biphenylene further improve ΔGH∗ to −0.016 eV and 0.005 eV, respectively. The interactions between the H atom and the nanosheet are explained through the relative position of the p-band center. Our study opens new possibilities to use non-metallic porous materials as highly efficient electrocatalysts for HER.

AB - The biggest challenge in the commercial application of electrochemical reduction of water through the hydrogen evolution reaction (HER) is hampered due to the scarcity of inexpensive and efficient catalysts. Herein, we propose a metal-free biphenylene nanosheet, a recently proposed two-dimensional (2D) carbon allotrope, as an excellent HER electrocatalyst. The dynamical and thermal stability of biphenylene nanosheet is validated through phonon dispersion and abinitio molecular dynamics (AIMD) calculations, respectively. At a low H coverage (1/54), the biphenylene nanosheet shows excellent catalytic activity with the Gibbs free energy (ΔGH∗) of 0.082 eV. The Bdoping and C-vacancy in biphenylene further improve ΔGH∗ to −0.016 eV and 0.005 eV, respectively. The interactions between the H atom and the nanosheet are explained through the relative position of the p-band center. Our study opens new possibilities to use non-metallic porous materials as highly efficient electrocatalysts for HER.

KW - Biphenylene

KW - Electrocatalysis

KW - Hydrogen evolution

KW - Metal-free catalyst

KW - Porous-carbon

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M3 - Article

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ER -

Activation of metal-free porous basal plane of biphenylene through defects engineering for hydrogen evolution reaction

Abstract

Keywords

UN SDGs

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