NSF-DFG Echem: Design of Nanostructured Noble - Metal Chalcogenide Electrocatalysts for Hydrogen Evolution Reaction

Hydrogen will be the most likely fuel of the future despite the technological barriers that still need to be overcome. Layered noble metal (Pd, Pt) chalcogenides with structural formulas ranging from MX2 to MX (M: Pt or Pd, and X: Se or Te) have been proposed as active catalysts for the electrochemical hydrogen evolution reaction (HER), but the details of the catalytic action are far from being understood.

In this project, the investigators will identify the active compositional phases and how nano-structuring (number of layers and step edge density) of these noble metal chalcogenide materials may be used to boost the HER activity. These studies will not only provide fundamental knowledge on the catalytic action of advanced low-dimensional materials, but also define new pathways for the practical design of advanced electrocatalysts, and thus contribute to finding ecological energy solutions for the society.

Students working in this project will benefit from a unique combination of different experiences and research backgrounds in a close-knit research network with well-defined responsibilities. They will learn how advances are often made by looking outside of one's respective ‘comfort zone’ and collaborating with researchers in different disciplines that encourages adoption of new viewpoints.

The investigators will use the structural similarities of a wide range of transition metal dichalcogenides (TMDs) as a materials platform to investigate possible synergetic effects in TMD-phase mixtures (alloys) to enhance HER activity. The planar nature of these materials will aid the characterization of structural and electronic properties of mixed-phase materials and thus facilitate the fundamental understanding of synergetic effects in multi-component materials.

A team with complementary expertise and capabilities will conduct these studies. Planar model systems will be synthesized by van der Waals epitaxy, and their atomic structure and electronic properties will be characterized by scanning probe microscopy and photoemission spectroscopy at University of South Florida, USA. The electrochemical properties of these well-defined samples, so far poorly investigated in the electrochemistry community, will be analyzed at the TU Braunschweig.

The experimentally determined micro-kinetics results will be rationalized through ab initio simulations to be done at the Helmholtz Zentrum Dresden-Rossendorf. The theoretical predictions for alloys and dopants will also guide the experiments and help to identify promising materials combinations. The studies encompass detailed characterization of the materials so that the kinetic parameters and HER activities can be correlated with their physical and chemical properties.

This research is funded under the NSF-DFG Lead Agency Activity in Electrosynthesis and Electrocatalysis (NSF-DFG EChem) opportunity NSF 20-578. The US efforts are supported by co-funding from both NSF-CBET and NSF-CHE divisions.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.