Issue 4, 2023

Halogenation as a novel scheme for enhanced photocatalytic activity in AlSb monolayers: a first-principles study

Abstract

We proposed a novel scheme for achieving enhanced photocatalytic activity in two-dimensional nanomaterials. Traditionally, substitution doping and employing van der Waals heterostructures have been popular methods for enhancing photocatalytic activity. We demonstrated here, using ab initio calculations, that halogen functionalization could be an excellent scheme for enhancing photocatalytic activity in AlSb monolayers. Bromine and iodine functionalized AlSb monolayers were energetically and dynamically stable and had excellent band alignments that can facilitate photocatalytic water splitting for hydrogen production. The calculation of Gibbs free energy along the photocatalytic pathway revealed that there is only a very low barrier for hydrogen or oxygen evolution reactions. The solar-to-hydrogen efficiency reached ∼30%, with a carrier utilization efficiency reaching 40%. Our findings open a new avenue for research employing photocatalysis to generate green energy.

Graphical abstract: Halogenation as a novel scheme for enhanced photocatalytic activity in AlSb monolayers: a first-principles study

Supplementary files

Article information

Article type
Paper
Submitted
05 Oct 2022
Accepted
19 Dec 2022
First published
19 Dec 2022

Catal. Sci. Technol., 2023,13, 1164-1172

Halogenation as a novel scheme for enhanced photocatalytic activity in AlSb monolayers: a first-principles study

R. Shahriar, K. S. Hoque and A. Zubair, Catal. Sci. Technol., 2023, 13, 1164 DOI: 10.1039/D2CY01732F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements