Abstract Intercalation of Li+, Na+, K+, Mg2+, Ca2+, Zn2+, and Al3+ ions into B-, N-, Al-, and P-doped graphite has been studied using density functional theory calculations. While the intercalation of Li+, K+, and Ca2+ ions into graphite is thermodynamically favorable, that of Na+, Mg2+, Zn2+, and Al3+ ions into graphite is unfavorable. When doped in the form of graphitic structure, B, Al, and P dopants significantly stabilize the ion-intercalated graphite compounds. As a result, Na+ ions that are unable to intercalate into graphite can intercalate into B-, Al-, and P-doped graphite. The electron transfer from B, Al, and P dopants to host C atoms reinforces the ion–graphene electrostatic interaction, enhancing the thermodynamic driving force for ion intercalation. The catalytic activity of the dopant to promote the ion intercalation increases in the order of N

中文翻译：

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用于非锂离子电池的硼、氮、铝和磷掺杂石墨电极

摘要 使用密度泛函理论计算研究了 Li+、Na+、K+、Mg2+、Ca2+、Zn2+ 和 Al3+ 离子嵌入 B-、N-、Al- 和 P 掺杂石墨中。虽然 Li+、K+ 和 Ca2+ 离子嵌入石墨在热力学上是有利的，但 Na+、Mg2+、Zn2+ 和 Al3+ 离子嵌入石墨是不利的。当以石墨结构的形式掺杂时，B、Al 和 P 掺杂剂显着稳定了离子嵌入的石墨化合物。因此，无法嵌入石墨的 Na+ 离子可以嵌入 B-、Al- 和 P-掺杂的石墨中。从 B、Al 和 P 掺杂剂到宿主 C 原子的电子转移增强了离子-石墨烯静电相互作用，增强了离子嵌入的热力学驱动力。