Platinum-adsorbed defective 2D monolayer boron nitride: a promising electrocatalyst for O<sub>2</sub> reduction reaction

Yadav, Lokesh; Pakhira, Srimanta

doi:10.1039/d3tc02399k

J. Mater. Chem. C

2023

DOI: 10.1039/d3tc02399k

|View full text |Cite

Platinum-adsorbed defective 2D monolayer boron nitride: a promising electrocatalyst for O₂ reduction reaction

Lokesh Yadav,

Srimanta Pakhira

Abstract: The wide bandgap and strong covalent bonds of hexagonal boron nitride (hBN) had long been thought to be chemically inert. Due to its inertness with saturated robust covalent bonds, the...

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

2025

Publication Types

Select...

Article3

Relationship

Self Cite0

Independent3

Authors

Journals

Cited by 3 publications

References 58 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Exploring and Elucidating the CO₂ Reduction Mechanisms on the Surface of Two-Dimensional Nitrogen-Vacancy (V_N) Hexagonal Boron Nitride

Yadav,

Pakhira

2024

Energy Fuels

View full text Add to dashboard Cite

The conversion of waste carbon dioxide (CO 2 ) gas into valuable products and fuels through an electrocatalytic CO 2 reduction reaction (CO 2 RR) is a promising approach. The sluggish kinetics of the CO 2 RR require the development of novel strategies for the electrocatalyst design. Two-dimensional (2D) materials emerge as promising candidates for the CO 2 RR due to their distinctive electronic and structural properties. This study follows the first-principles−based DFT-D method to examine the electrocatalytic competences of the defective two-dimensional boron nitride monolayer (d-BN) material toward the CO 2 RR. Introducing a particular defect with nitrogen vacancies in 2D single-layer pristine hexagonal boron nitride (V N _d-BN) can efficiently activate the CO 2 molecules for hydrogenation by reducing the electronic band gap of pristine hBN from 6.23 to 3.0 eV. Therefore, the V N _d-BN material can act as a large band gap semiconductor. Our findings demonstrate that the defective regions in 2D monolayer V N _d-BN serve as active sites (boron) for both the adsorption and activation of CO 2 . The subsequent hydrogenation steps occur sequentially once the CO 2 molecule is adsorbed on the catalytic surface. Our results indicate that the OCHO* path is the most favorable for CH 4 production. Hence, the 2D monolayer V N _d-BN material holds a great promise as a cost-effective catalyst for the CO 2 RR, and it presents a viable alternative to expensive platinum (Pt) catalysts.

show abstract

Exploring and Elucidating the CO₂ Reduction Mechanisms on the Surface of Two-Dimensional Nitrogen-Vacancy (V_N) Hexagonal Boron Nitride

Yadav,

Pakhira

2024

Energy Fuels

View full text Add to dashboard Cite

show abstract

Unraveling the O₂ Reduction Reaction on 2D Monolayer LaNiO₃ Perovskite

Halba,

Pakhira

2024

ACS Omega

View full text Add to dashboard Cite

The O 2 reduction reaction (ORR) occurring at cathodes is a critical reaction in many electrochemical energy-converting devices such as fuel cells. The reaction kinematics of the ORR is generally very slow with high overpotentials and needs to be enhanced by using an efficient electrocatalyst. The highly recognized Pt-based electrocatalyst needs to be replaced with a low-cost non-noble metal-based electrocatalyst for catalyzing the ORR. We theoretically studied the structural and electronic properties of 3D bulk LaNiO 3 perovskite. We have cleaved the (0 0 1) surface from 3D LaNiO 3 , which has a zero band gap (E g ), to create 2D monolayer LaNiO 3 computationally and studied its electronic properties. Our study demonstrates that the 2D monolayer LaNiO 3 is a suitable candidate for catalyzing the ORR because of its high catalytic activity with a tiny electronic band gap of 0.25 eV. We explored the ORR mechanism on the 2D monolayer LaNiO 3 perovskite by inspecting each intermediate. Our present findings show that the 2D monolayer LaNiO 3 can efficiently catalyze the ORR through a four-electron (4e − ) reduction reaction due to the excellent catalytic activity of its basal plane, which accords with the experimental findings. The change in Gibbs free energy (ΔG) calculations of various intermediate steps of the ORR demonstrates that all reaction steps are spontaneous and thermodynamically favorable. The 2D monolayer LaNiO 3 perovskite can be a potential candidate for catalyzing the ORR efficiently. This study helps to enable the development of high-activity, stable 2D perovskites for use in future solid oxide fuel cells and related applications in green energy technologies.

show abstract

Ultra-high activity methanol oxidation electrocatalyzed by a flexible integrated Pt–Zn array electrode

Liu,

Zhang,

Tian

et al. 2025

J. Mater. Chem. C

View full text Add to dashboard Cite

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Platinum-adsorbed defective 2D monolayer boron nitride: a promising electrocatalyst for O₂ reduction reaction

Abstract: The wide bandgap and strong covalent bonds of hexagonal boron nitride (hBN) had long been thought to be chemically inert. Due to its inertness with saturated robust covalent bonds, the...

Cited by 3 publications

References 58 publications

Exploring and Elucidating the CO₂ Reduction Mechanisms on the Surface of Two-Dimensional Nitrogen-Vacancy (V_N) Hexagonal Boron Nitride

Exploring and Elucidating the CO₂ Reduction Mechanisms on the Surface of Two-Dimensional Nitrogen-Vacancy (V_N) Hexagonal Boron Nitride

Unraveling the O₂ Reduction Reaction on 2D Monolayer LaNiO₃ Perovskite

Ultra-high activity methanol oxidation electrocatalyzed by a flexible integrated Pt–Zn array electrode

Contact Info

Product

Resources

About

Platinum-adsorbed defective 2D monolayer boron nitride: a promising electrocatalyst for O2 reduction reaction

Abstract: The wide bandgap and strong covalent bonds of hexagonal boron nitride (hBN) had long been thought to be chemically inert. Due to its inertness with saturated robust covalent bonds, the...

Cited by 3 publications

References 58 publications

Exploring and Elucidating the CO2 Reduction Mechanisms on the Surface of Two-Dimensional Nitrogen-Vacancy (VN) Hexagonal Boron Nitride

Exploring and Elucidating the CO2 Reduction Mechanisms on the Surface of Two-Dimensional Nitrogen-Vacancy (VN) Hexagonal Boron Nitride

Unraveling the O2 Reduction Reaction on 2D Monolayer LaNiO3 Perovskite

Ultra-high activity methanol oxidation electrocatalyzed by a flexible integrated Pt–Zn array electrode

Contact Info

Product

Resources

About

Platinum-adsorbed defective 2D monolayer boron nitride: a promising electrocatalyst for O₂ reduction reaction

Exploring and Elucidating the CO₂ Reduction Mechanisms on the Surface of Two-Dimensional Nitrogen-Vacancy (V_N) Hexagonal Boron Nitride

Exploring and Elucidating the CO₂ Reduction Mechanisms on the Surface of Two-Dimensional Nitrogen-Vacancy (V_N) Hexagonal Boron Nitride

Unraveling the O₂ Reduction Reaction on 2D Monolayer LaNiO₃ Perovskite