文献类型：期刊文献

英文题名：Main group tin single atom catalyst supported by C5N monolayer for oxygen evolution reactions

作者：Du, Yijun[1];Yang, Zhen[1];Li, Yan[2];Qi, Chenze[1];Wang, Chengxin[2]

机构：[1]Shaoxing Univ, Coll Chem & Chem Engn, Zhejiang Key Lab Alternat Technol Fine Chem Proc, Shaoxing, Peoples R China;[2]Sun Yat Sen Zhongshan Univ, Sch Mat Sci & Engn, State Key Lab Optoelect Mat & Technol, Guangzhou 510275, Peoples R China

年份：2023

卷号：1229

外文期刊名：COMPUTATIONAL AND THEORETICAL CHEMISTRY

收录：SCI-EXPANDED(收录号：WOS:001096452000001)、、Scopus(收录号：2-s2.0-85173445463)、WOS

基金：Acknowledgements This work was financially supported by the National Natural Science Foundation of China (Grants No. U1801255, 51972350) . The calcula- tions were carried out using supercomputers 'Tianhe-2' at NSCC Guangzhou.

语种：英文

外文关键词：Oxygen evolution reaction; Single atom catalysts; Main group elements; C 5 N monolayer; Density functional theory calculations

外文摘要：Single atom catalysts (SACs) supported by carbonaceous materials present extraordinary activity for oxygen evolution reaction (OER), which usually contain transition metal atoms serving as active sites. However, when it turns to the SACs containing main group metal atoms, the OER performance is believed to be significantly decreased. We here proposed a strategy of designing SACs with p-block element of Sn as active sites, which exhibit excellent OER performance without nitrogen coordination of the metal centers. Density functional theory calculations demonstrate that atomically dispersed Sn atoms supported by the metallic monolayers of C5N can efficiently catalyze OER, of which the Sn center coordinated with four C atoms give rise to low overpotential of 0.54 V comparable or even lower than those given by the transition-metal-based SACs. Moreover, correlation between the overpotentials and some intrinsic properties of SACs, which demonstrates that the OER performance is not strongly correlated with the charge state of Sn atoms and Sn-N/C bond length. This study paves a new way of theoretically designing SACs containing main group elements toward OER or even broader range of electro-chemical reactions.