C, Si, Ge, AlP, AlN, BP and BN nanocages and F, Cl, Br-doped derivatives as anodes in Li-, Na-, K- and Mg-ion batteries

Mundhr Kadhem, Nawfal Yousif Jamil, Ahmed Salih Sahib, Baydaa Abd, Zahraa Saad Abdulali, Mariem Alwan, Ahmed Ahmed, Mahmood Jasem Jawad, Hiba Mushtaq, Aseel Smerat, Jiming Zheng

2025International Journal of Computational Materials Science and Engineering5 citationsDOI

Abstract

Here, the capacities of C, Si, Ge, AlP, AlN, BP and BN nanocages and F-C[Formula: see text], F-Si[Formula: see text], F-Ge[Formula: see text], F-Al[Formula: see text]P[Formula: see text], F-Al[Formula: see text]N[Formula: see text], F-B[Formula: see text]P[Formula: see text] and F-B[Formula: see text]N[Formula: see text], Cl-C[Formula: see text], Cl-Si[Formula: see text], Cl-Ge[Formula: see text], Cl-Al[Formula: see text]P[Formula: see text], Cl-Al[Formula: see text]N[Formula: see text], Cl-B[Formula: see text]P[Formula: see text] and Cl-B[Formula: see text]N[Formula: see text], Br-C[Formula: see text], Br-Si[Formula: see text], Br-Ge[Formula: see text], Br-Al[Formula: see text]P[Formula: see text], Br-Al[Formula: see text]N[Formula: see text], Br-B[Formula: see text]P[Formula: see text] and Br-B[Formula: see text]N[Formula: see text] in Li-, Na-, K- and Mg-ion batteries are examined. The [Formula: see text] and [Formula: see text] of C[Formula: see text], Si[Formula: see text], Ge[Formula: see text], Al[Formula: see text]P[Formula: see text], Al[Formula: see text]N[Formula: see text], B[Formula: see text]P[Formula: see text] and B[Formula: see text]N[Formula: see text], F-C[Formula: see text], F-Si[Formula: see text], F-Ge[Formula: see text], F-Al[Formula: see text]P[Formula: see text], F-Al[Formula: see text]N[Formula: see text], F-B[Formula: see text]P[Formula: see text] and F-B[Formula: see text]N[Formula: see text], Cl-C[Formula: see text], Cl-Si[Formula: see text], Cl-Ge[Formula: see text], Cl-Al[Formula: see text]P[Formula: see text], Cl-Al[Formula: see text]N[Formula: see text], Cl-B[Formula: see text]P[Formula: see text] and Cl-B[Formula: see text]N[Formula: see text], Br-C[Formula: see text], Br-Si[Formula: see text], Br-Ge[Formula: see text], Br-Al[Formula: see text]P[Formula: see text], Br-Al[Formula: see text]N[Formula: see text], Br-B[Formula: see text]P[Formula: see text] and Br-B[Formula: see text]N[Formula: see text] in Li-, Na-, K- and Mg-ion batteries are investigated. The N and P atoms of Al[Formula: see text]P[Formula: see text], Al[Formula: see text]N[Formula: see text], B[Formula: see text]P[Formula: see text] and B[Formula: see text]N[Formula: see text]have two lone pairs and these electrons have higher interactions with halogen and so the [Formula: see text] of halogen on Al[Formula: see text]P[Formula: see text], Al[Formula: see text]N[Formula: see text], B[Formula: see text]P[Formula: see text] and B[Formula: see text]N[Formula: see text] are more negative than C[Formula: see text], Si[Formula: see text] and Ge[Formula: see text]. The F-doped C, Si, Ge, AlP, AlN nanocages in batteries have higher [Formula: see text] and [Formula: see text] than C, Si, Ge, AlP, AlN, BP and BN nanocages. The halogen-doped AlP, AlN, BP and BN materials are suggested as new anode materials in batteries which can be synthesized by experimental models and will be used in industrial devices.

Topics & Concepts

NanocagesMaterials scienceDopingAnodeIonNanotechnologyOptoelectronicsPhysical chemistryChemistryElectrodeOrganic chemistryBiochemistryCatalysisAdvancements in Battery MaterialsSemiconductor materials and devicesSemiconductor materials and interfaces