Transition metal on topological chiral semimetal PdGa with tailored hydrogen adsorption and reduction

Qun Yang, Guowei Li, Yudi Zhang, Jian Liu, Jiancun Rao, Thomas Heine, Claudia Felser, Yan Sun

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


The difficulties in designing high-performance hydrogen evolution reaction (HER) catalysts lie in the manipulation of adsorption behaviors of transition metals (TMs). Topological chiral semimetals with super-long Fermi arc surface states provide an ideal platform for engineering the catalytic performance of TMs through the metal-support interaction. We found the adsorption trends of TMs can be modified significantly when deposited at the surface of the PdGa chiral crystal. The electron transfer from the TMs to the surface states of the PdGa reshapes the d band structure of TMs and weakens the hydrogen intermediate bonding. Especially, W/PdGa is expected to be a good HER catalyst with close to zero Gibbs free energy. Experimentally, we found a Pt-like exchange current density and turnover frequency when depositing W atoms at the PdGa nanostructures surface. The findings provide a way to develop high-efficient electrocatalysts by the interplay between topological surface states and metal-support interaction.

Original languageEnglish
Article number207
Journalnpj Computational Materials
Issue number1
Publication statusPublished - 2021 Dec

Bibliographical note

Funding Information:
This work was financially supported by the European Research Council (ERC Advanced Grant No. 742068 T´OPMAT)´. We also acknowledge funding by the DFG through SFB 1143 (project ID. 247310070) and the Würzburg-Dresden Cluster of Excellence on Complexity and Topology in Quantum Matter ct.qmat (EXC2147, project ID. 39085490) and via DFG project HE 3543/35-1. JC Rao acknowledges the support of the Maryland NanoCenter and its AIM Lab. Some of our calculations are carried on the cluster of MPCDF, Max Planck Society.

Publisher Copyright:
© 2021, The Author(s).

All Science Journal Classification (ASJC) codes

  • Modelling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications


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