Abstract
SummaryExploration 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 MoS2 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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
