Difference between Metal-S and Metal-O Bond Orders: A Descriptor of Oxygen Evolution Activity for Isolated Metal Atom-Doped MoS2 Nanosheets

• Published in: iScience Vol. 20; pp. 481 - 488
• Main Authors: Hai, Guangtong, Gao, Hongyi, Zhao, Guixia, Dong, Wenjun, Huang, Xiubing, Li, Yi, Wang, Ge
• Format: Journal Article
• Language: English
• Published: Elsevier Inc 25.10.2019; Elsevier
• Subjects: Computational Chemistry; Energy Materials; Nanomaterials; Nanomaterials; Energy Materials; Computational Chemistry
• ISSN: 2589-0042; 2589-0042
• DOI: 10.1016/j.isci.2019.10.001

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 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. [Display omitted] •A predictive descriptor of OER activity for M-UMONs was proposed•Calculation and experiments were combined to explore the descriptor•A series of monatomic catalyst was prepared via a universal method•High-throughput calculation was applied to shorten the development cycle Computational Chemistry; Nanomaterials; Energy Materials