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

Guangtong Hai; Hongyi Gao; Guixia Zhao; Wenjun Dong; Xiubing Huang; Yi Li; Ge Wang

doi:10.1016/j.isci.2019.10.001

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

iScience. 2019 Oct 25:20:481-488. doi: 10.1016/j.isci.2019.10.001. Epub 2019 Oct 2.

Authors

Guangtong Hai¹, Hongyi Gao¹, Guixia Zhao², Wenjun Dong¹, Xiubing Huang¹, Yi Li³, Ge Wang⁴

Affiliations

¹ 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.
² Laboratory of Industrial Chemistry, Faculty of Chemistry and Biochemistry, Ruhr-Universität Bochum, Universitätsstraße 150, Bochum 44780, Germany. Electronic address: guixiazhao@163.com.
³ State Key Laboratory of Inorganic Synthesis and Preparative Chemistry and International Center of Future Science, College of Chemistry, Jilin University, Qianjin Street, Changchun 2699, China.
⁴ 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. Electronic address: gewang@mater.ustb.edu.cn.

Abstract

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.

Keywords: Computational Chemistry; Energy Materials; Nanomaterials.