Issue 35, 2020

Computational design of (100) alloy surfaces for the hydrogen evolution reaction

Abstract

With the rapid development of kinetically-controlled techniques, synthesis of cubic bimetallic catalysts with tunable components and compositions becomes possible. In recent years, many of the bimetallic alloy catalysts with (100) as the predominant facet have shown outstanding electrocatalytic activity and stability. However, alloying effects on the activity at (100) were less explored, compared to the well-studied close-packed surfaces. Here, using density functional theory (DFT) calculations, we explore the catalytic activity of bimetallic alloy (100) surfaces for the electrocatalytic hydrogen evolution reaction (HER). The ensemble and compositional effects of (100) facets alloyed by strong- (Pd and Pt) and weak-binding (Ag, Au, and Cu) transition metals were studied. Based on DFT calculations, the catalytic activities of bimetallic alloys for the HER were systematically investigated using H binding energy as the reaction descriptor, at all of the typical surface ensembles on (100). Our results suggest that PdxAg1−x and PdxAu1−x(100) have promising theoretical HER activity in acidic media, due to the presence of highly active four-fold ensembles which reach the peak of the HER volcano activity plot. The electronic structure and stability of the alloys with predicted promising HER activities were studied. Furthermore, based on the DFT-calculated database, we performed feature analysis and developed a machine learning model which can help to predict HER activities of those out-of-sample alloys. Most importantly, this study provides helpful guidelines for the design of (100) dominated bimetallic alloys towards promising HER activity.

Graphical abstract: Computational design of (100) alloy surfaces for the hydrogen evolution reaction

Supplementary files

Article information

Article type
Paper
Submitted
03 میٔ 2020
Accepted
28 جوٗلایی 2020
First published
28 جوٗلایی 2020

J. Mater. Chem. A, 2020,8, 17987-17997

Computational design of (100) alloy surfaces for the hydrogen evolution reaction

H. Li, S. Xu, M. Wang, Z. Chen, F. Ji, K. Cheng, Z. Gao, Z. Ding and W. Yang, J. Mater. Chem. A, 2020, 8, 17987 DOI: 10.1039/D0TA04615A

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