2021/09/22 by Shijie Wei, Wei, S., Seung‐Wook Baek +17
Energy · Engineering · Materials Science · #Chalcogenide Semiconductor Thin Films #Electrocatalysts for Energy Conversion #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2109.10890
openalex publication_date 2021/09/22 · openalex created_date 2022/10/01 · openalex updated_date 2026/07/28
The development of active catalysts for hydrogen evolution reaction (HER) made from low-cost materials constitutes a crucial challenge in the utilization of hydrogen energy. Earth-abundant molybdenum disulfide (MoS2) has been discovered recently with good activity and stability for HER. In this report, we employed the hydrothermal technique for MoS2 synthesis which is a cost-effective and environmentally friendly approach and has the potential for future mass production. To investigate the structure-property relationship, scanning electron microscope (SEM), transmission electron microscope (TEM), X-ray diffraction (XRD), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), and various electrochemical characterizations have been conducted. A strong correlation between the material structure and the HER performance has been observed. Moreover, machine-learning (ML) techniques were built and subsequently used within a Bayesian Optimization framework to validate the optimal parameter combinations for synthesizing high-quality MoS2 catalyst within the limited parameter space. The model will be able to guide the wet chemical synthesis of MoS2 and produce the most effective HER catalyst eventually.