Descriptor for Hydrogen Evolution Catalysts Based on the Bulk Band Structure Effect

Xu Q, Li G, Zhang Y, Yang Q, Sun Y, Felser C (2020)

Publication Type: Journal article

Publication year: 2020

Journal

ACS Catalysis American Chemical Society

Book Volume: 10

Pages Range: 5042-5048

Journal Issue: 9

DOI: 10.1021/acscatal.9b05539

Abstract

The vital role of electrocatalysts in determining the efficiency of renewable energy conversion inspired the uncovering of the relation between the catalytic efficiency and electronic structure, in which the volcano-type plot based on adsorption energies and d-band model has achieved great success. At the same time, catalysts with nontrivial topological electronic structures have received considerable attention because of their robust topological surface states and high-mobility electrons, which favor the electrons transfer processes in the heterogeneous catalysis reactions. Under the guidance of this theory, excellent catalysts were reported among topological materials. Inspired by the current development of catalyst and topological materials, we tried to extract a pure intrinsic physical parameter, projected Berry phase (PBP), that only depends on the bulk electronic structure. Applying this parameter to the well-known nonmagnetic transition-metal electrocatalysts, we found a linear relationship between PBP and catalytic efficiency of hydrogen evolution reaction (HER) after considering the symmetry constraint. This can be used as a descriptor for the prediction and designing of promising catalysts for HER, which is realized experimentally in Pt7Cu nanostructures. This work illustrates the importance of the pure bulk band structure effect on electrochemical activities and implies an effective way to understand the mechanism of HER catalysts.

Involved external institutions

Max-Planck-Institut für Chemische Physik fester Stoffe (MPI CPfS) / Max Planck Institute for Chemical Physics of Solids DE Germany (DE)

How to cite

APA:

Xu, Q., Li, G., Zhang, Y., Yang, Q., Sun, Y., & Felser, C. (2020). Descriptor for Hydrogen Evolution Catalysts Based on the Bulk Band Structure Effect. ACS Catalysis, 10(9), 5042-5048. https://doi.org/10.1021/acscatal.9b05539

MLA:

Xu, Qiunan, et al. "Descriptor for Hydrogen Evolution Catalysts Based on the Bulk Band Structure Effect." ACS Catalysis 10.9 (2020): 5042-5048.

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