Research on carbon-based and metal-based negative electrode materials via DFT calculation for high potassium storage performance: a review

The key R&D concern in the domain of new energy in recent years has been the large-scale development of electrochemical energy storage. However, the steep increase in pricing has constrained the further expansion of lithium-ion batteries, primarily due to the ongoing depletion of their scarce lithium supplies. A potential candidate material at the moment is the potassium-ion battery (KIB), which has an anode made of carbon and/or an alloy and rich reserves, offering an excellent theoretical capacity and ideal working voltage. More significant advancements are still required to achieve long life and high energy density, despite the fact that some significant breakthroughs have been reported. The most recent findings from research on carbon-based [graphite, hard carbon (HC), and nanoporous carbon] and alloy-based (mainly including Sb, Sn, P, and its compounds) anodes for KIBs are compiled in this document. Numerous simulations at the atomic level based on particular chemical interactions, phase transitions, ion/electron transport dynamics, and conduction band spin utilizing density functional theory (DFT) calculations have been conducted to thoroughly investigate the storage mechanism of K+ on various electrode materials. Moreover, this paper examined contemporary structural modification techniques used in carbon- and alloy-based anode electrode materials and applied DFT calculations to confirm the advancement of its thorough tests. To promote the manufacturing of rechargeable KIBs, the challenges and potential of KIBs were also explored in future research.