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

氢将是未来最有可能的燃料，尽管仍需要克服技术障碍。层状贵金属（Pd，Pt）硫族化合物（M：Pt或Pd，X：Se或Te）作为电化学析氢反应（HER）的活性催化剂已被提出，但其催化作用的细节还远未被理解。在该项目中，研究人员将确定活性成分相以及这些贵金属硫属化物材料的纳米结构（层数和台阶边缘密度）如何用于提高HER活性。这些研究不仅将为先进低维材料的催化作用提供基础知识，还将为先进电催化剂的实际设计确定新的途径，从而为社会寻找生态能源解决方案做出贡献。在这个项目中工作的学生将受益于不同的经验和研究背景的独特组合，在一个紧密的研究网络与明确的责任。他们将了解如何通过跳出各自的“舒适区”，与不同学科的研究人员合作，鼓励采用新的观点来取得进展。研究人员将利用各种过渡金属二硫属化物（TMD）的结构相似性作为材料平台，研究TMD相混合物（合金）中可能的协同效应，以增强HER活性。这些材料的平面性质将有助于表征混合相材料的结构和电子性质，从而促进对多组分材料中协同效应的基本理解。一个具有互补性专门知识和能力的小组将进行这些研究。平面模型系统将通过货车德瓦尔斯外延合成，其原子结构和电子性质将在美国南佛罗里达大学用扫描探针显微镜和光电子能谱进行表征。这些定义明确的样品的电化学性能，迄今为止在电化学界研究得很差，将在布伦瑞克工业大学进行分析。实验确定的微观动力学结果将通过在Helmholtz Zentrum Dresden-Rossendorf进行的从头算模拟进行合理化。合金和掺杂剂的理论预测也将指导实验，并有助于确定有前途的材料组合。该研究包括详细的材料表征，使动力学参数和HER活动可以与它们的物理和化学properties.This research is funded under the NSF-DFG Lead Agency Activity in Electrosynthesis and Electrocatalysis（NSF-DFG EChem）opportunity NSF 20-578.该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.