Publication
Title
Defective biphenylene as high-efficiency hydrogen evolution catalysts
Author
Abstract
Electrocatalysts play a pivotal role in advancing the application of water splitting for hydrogen production. This research unveils the potential of defective biphenylenes as high-efficiency catalysts for the hydrogen evolution reaction. Using first-principles simulations, we systematically investigated the structure, stability, and catalytic performance of defective biphenylenes. Our findings unveil that defect engineering significantly enhances the electrocatalytic activity for hydrogen evolution. Specifically, biphenylene with a double-vacancy defect exhibits an outstanding Gibbs free energy of -0.08 eV, surpassing that of Pt, accompanied by a remarkable exchange current density of -3.08 A cm(-2), also surpassing that of Pt. Furthermore, we find the preference for the Volmer-Heyrovsky mechanism in the hydrogen evolution reaction, with a low energy barrier of 0.80 eV. This research provides a promising avenue for developing novel metal-free electrocatalysts for water splitting with earth-abundant carbon elements, making a significant step toward sustainable hydrogen production.
Language
English
Source (journal)
Inorganic chemistry / American Chemical Society. - Easton, Pa
Publication
Easton, Pa : 2023
ISSN
0020-1669
DOI
10.1021/ACS.INORGCHEM.3C03503
Volume/pages
63 :2 (2023) , p. 1136-1141
ISI
001143581300001
Pubmed ID
38160412
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Project info
Advancing photocatalytic water-splitting technology by reliable in silico design of the catalysts.
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identifier
Creation 01.02.2024
Last edited 08.02.2024
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