Issue 2, 2024

Theoretical progress of MXenes as electrocatalysts for the hydrogen evolution reaction

Abstract

Two-dimensional transition metal carbides, nitrides and carbonitrides (MXenes) have been extensively investigated in recent years as electrocatalysts for the hydrogen evolution reaction (HER). Significant progress has been achieved in the research of MXenes as HER electrocatalysts, in which theoretical computations perform an essential role. Hereby, we review the recent computational research on the MXene-based HER, which covers structural and electronic properties, surface terminal group tunability, hetero-atom doping, surface modification, crucial activity descriptors, and advances in theoretical computational methods. Additionally, several specific perspectives for the future development of MXenes as HER electrocatalysts are presented. We firmly believe that the consideration of realistic reaction environments under electrochemical conditions, including the pH value and electrode potential, the application of advanced calculation methods, and the close integration of theory and experiments, will lead to a vigorous advancement in the mechanistic understanding of MXenes as HER electrocatalysts.

Graphical abstract: Theoretical progress of MXenes as electrocatalysts for the hydrogen evolution reaction

Article information

Article type
Review Article
Submitted
11 jul 2023
Accepted
10 out 2023
First published
11 out 2023

Mater. Chem. Front., 2024,8, 507-527

Theoretical progress of MXenes as electrocatalysts for the hydrogen evolution reaction

P. Wan and Q. Tang, Mater. Chem. Front., 2024, 8, 507 DOI: 10.1039/D3QM00783A

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