Issue 15, 2022

Significance of density functional theory (DFT) calculations for electrocatalysis of N2 and CO2 reduction reactions

Abstract

Density functional theory (DFT) based computational methods have shown great significance in developing high-performance electrocatalysts. In this perspective, we briefly summarized the state-of-the-art research progress of electrocatalysts for the nitrogen reduction reaction (NRR) and CO2 reduction reaction (CO2RR), which are important processes for the conversion of common molecules into value-added products. With the help of DFT calculations, various modulation strategies are employed to improve the catalytic activity and performance of NRR and CO2RR electrocatalysts. DFT calculations are performed to confirm the surface catalytic sites, evaluate the catalytic activity, reveal the possible reaction mechanisms, and design novel structures with high catalytic performance. By discussing the currently applied computational methods and conditions during the calculations, we outlined our concerns on the prospects and future challenges of DFT calculations in electrocatalysis studies.

Graphical abstract: Significance of density functional theory (DFT) calculations for electrocatalysis of N2 and CO2 reduction reactions

Article information

Article type
Perspective
Submitted
29 ⵏⵓⵡ 2021
Accepted
14 ⵎⴰⵕ 2022
First published
15 ⵎⴰⵕ 2022

Phys. Chem. Chem. Phys., 2022,24, 8591-8603

Significance of density functional theory (DFT) calculations for electrocatalysis of N2 and CO2 reduction reactions

Y. Yang, J. Wang, Y. Shu, Y. Ji, H. Dong and Y. Li, Phys. Chem. Chem. Phys., 2022, 24, 8591 DOI: 10.1039/D1CP05442B

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