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
Affiliations
Guangtong Hai
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
Hongyi Gao
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
Guixia Zhao
Laboratory of Industrial Chemistry, Faculty of Chemistry and Biochemistry, Ruhr-Universität Bochum, Universitätsstraße 150, Bochum 44780, Germany; Corresponding author
Wenjun Dong
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
Xiubing Huang
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
Yi Li
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
Ge Wang
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; Corresponding author
Summary: 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. : Computational Chemistry; Nanomaterials; Energy Materials Subject Areas: Computational Chemistry, Nanomaterials, Energy Materials
