Hai Guangtong, Gao Hongyi, Zhao Guixia, Dong Wenjun, Huang Xiubing, Li Yi, Wang Ge
Beijing Advanced Innovation Center for Materials Genome Engineering, Beijing Key Laboratory of Function Materials for Molecule & Structure Construction, College of Materials Science and Engineering, University of Science and Technology Beijing, Xueyuan Street 30, Beijing, China.
Laboratory of Industrial Chemistry, Faculty of Chemistry and Biochemistry, Ruhr-Universität Bochum, Universitätsstraße 150, Bochum 44780, Germany.
iScience. 2019 Oct 25;20:481-488. doi: 10.1016/j.isci.2019.10.001. Epub 2019 Oct 2.
Exploration of predictive descriptors for the performance of electrocatalytic oxygen evolution reaction (OER) is significant for material development in many energy conversion processes. In this work, we used high-throughput density functional theory (DFT) calculations to systematically investigate the OER performance of thirty kinds of isolated transition metal atoms-doped ultrathin MoS nanosheets (M-UMONs). The results showed that the OER activity could be a function of the decorated transition metal-sulfur (M-S) bond orders with a volcanic-shaped correlation, and a strong correlation could be found when the difference of the M-S bond orders and corresponding metal-oxygen (M-O) bond orders were taken into consideration, implying that the difference in M-S and M-O bond orders could be a predictive descriptor of OER activity for M-UMON system. This successful result also implies this calculation-based method for the exploring of descriptors would also provide a new promising avenue for the discovery of high-performance OER catalysts.
探索用于电催化析氧反应（OER）性能的预测描述符对于许多能量转换过程中的材料开发具有重要意义。在这项工作中，我们使用高通量密度泛函理论（DFT）计算系统地研究了三十种孤立过渡金属原子掺杂的超薄MoS纳米片（M-UMONs）的OER性能。结果表明，OER活性可能是修饰的过渡金属-硫（M-S）键级的函数，呈现火山形相关性，并且当考虑M-S键级与相应的金属-氧（M-O）键级之差时，可以发现很强的相关性，这意味着M-S和M-O键级之差可能是M-UMON系统OER活性的预测描述符。这一成功结果还意味着这种基于计算的描述符探索方法也将为发现高性能OER催化剂提供一条新的有前途的途径。
Zotero 插件
