Sodiophilicity/potassiophilicity chemistry in sodium/potassium metal anodes

作     者：Xiang Chen Yun-Ke Bai Xin Shen Hong-Jie Peng Qiang Zhang Xiang Chen;Yun-Ke Bai;Xin Shen;Hong-Jie Peng;Qiang Zhang

作者机构：Beijing Key Laboratory of Green Chemical Reaction Engineering and TechnologyDepartment of Chemical EngineeringTsinghua UniversityBeijing 100084China Department of Chemical EngineeringStanford UniversityStanfordCA 94305USA 

出 版 物：《Journal of Energy Chemistry》 (能源化学（英文版）)

年 卷 期：2020年第29卷第12期

页      面：1-6页

核心收录：

学科分类：0820[工学-石油与天然气工程] 081702[工学-化学工艺] 0808[工学-电气工程] 0817[工学-化学工程与技术] 08[工学] 0703[理学-化学] 

基　　金：supported by the National Key Research and Development Program(2016YFA0202500) the National Natural Science Foundation of China(21825501) the Tsinghua University Initiative Scientific Research Program 

主　　题：Sodium and potassium metal anodes Sodiophilicity and potassiophilicity Carbon materials First-principles calculations Dendrite-free electrode 

摘      要：Heteroatom-doped carbon materials have been widely used as sodium(Na) and potassium(K) metal anode frameworks to achieve uniform Na and K depositions. If the origin of the Sodiophilicity and potassiophilicity of doping sites in heteroatom-doped carbon host are clearly understood, the nucleation and growth behavior of Na and K can be precisely regulated in working batteries. Herein the Sodiophilicity and potassiophilicity chemistries of carbon materials are probed through first-principles calculations. The local dipole of doping functional groups and charge transfer during Na/K deposition are regarded as key principles to reveal the sodiophilic and potassiophilic nature of doping sites. Especially, O–B, O–S, and O–P co-doping strategy are predicted to be effective methods to improve the Sodiophilicity and potassiophilicity of carbon hosts and thus render safe and dendrite-free Na and K metal anodes. This work affords a deep and insightful understanding of Sodiophilicity and potassiophilicity chemistry of Na and K anodes and establishes general principles of designing highly sodiophilic and potassiophilic carbon frameworks.