Sodiophilicity/potassiophilicity chemistry in sodium/potassium metal anodes

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.