First-principles analysis of potassium and magnesium adsorption on an innovative VC4 monolayer

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成果类型：

期刊论文

作者：

Luo, Yujia;Jiang, Xinying;Peng, Qiong;Rehman, Javed;Ullah, Mohib;...

通讯作者：

Peng, Q;Butt, MK

作者机构：

[Peng, Qiong; Luo, Yujia; Jiang, Xinying] Hengyang Normal Univ, Univ Hunan Prov, Key Lab Micronano Energy Mat & Applicat Technol, Hengyang 421002, Peoples R China.

[Peng, Qiong; Luo, Yujia; Jiang, Xinying] Hengyang Normal Univ, Coll Phys & Elect Engn, Hengyang 421002, Peoples R China.

[Shafiee, Saiful Arifin; Rehman, Javed] Int Islamic Univ Malaysia, Kulliyyah Sci, Dept Chem, Jalan Sultan Ahmad Shah, Kuantan 25200, Pahang, Malaysia.

[Ullah, Mohib] Univ Gwadar, Fac Sci Engn & Technol, Dept Chem, Gwadar 91200, Balochistan, Pakistan.

[Tao, Lin] Univ Sci & Technol Liaoning, Sch Chem Engn, Anshan 114051, Peoples R China.

通讯机构：

[Butt, MK ] N

[Peng, Q ] H

Hengyang Normal Univ, Univ Hunan Prov, Key Lab Micronano Energy Mat & Applicat Technol, Hengyang 421002, Peoples R China.

Hengyang Normal Univ, Coll Phys & Elect Engn, Hengyang 421002, Peoples R China.

Northwestern Polytech Univ, Xian Inst Flexible Elect, Frontiers Sci Ctr Flexible Elect, 127 West Youyi Rd, Xian 710072, Peoples R China.

语种：

英文

关键词：

Mg-ion batteries;Diffusion barrier;First-principles calculations;K-ion batteries;VC4 monolaye

期刊：

Materials Science in Semiconductor Processing

ISSN：

1369-8001

年：

2025

卷：

195

页码：

109602

DOI：

10.1016/j.mssp.2025.109602

基金类别：

King Saud University, Riyadh, Saudi Arabia [RSPD2025R765]

机构署名：

本校为第一且通讯机构

院系归属：

物理与电子工程学院

摘要：

Mg-ion batteries (MgIBs) and K-ion batteries (KIBs) are considered excellent energy storage options due to their affordability and similarity to Li-ion batteries (LIBs) regarding the rocking chair mechanism. Nevertheless, a significant challenge exists in the form of a shortage of suitable electrode materials that can provide high performance for KIBs and MgIBs. Our study utilized first-principles calculations based on density functional theory (DFT) to evaluate the potential of the VC 4 monolayer as an anode material for MgIBs and KIBs. The results indicate that Mg and K adsorption on the sur...

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First-principles analysis of potassium and magnesium adsorption on an innovative VC4 monolayer

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