Potential application of BC2N monolayer as an anode for K-ion batteries: A theoretical study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-07-14 DOI:10.1016/j.comptc.2025.115374

Maryam Hussein Abdulameer , Ammar Kh. Hammad , Ibrahm Mahariq , Prakash Kanjariya , Asha Rajiv , Aman Shankhyan , Helen Merina Albert , Mehul Manu , M. Shakir , Hamad M. Alkahtani

{"title":"Potential application of BC2N monolayer as an anode for K-ion batteries: A theoretical study","authors":"Maryam Hussein Abdulameer , Ammar Kh. Hammad , Ibrahm Mahariq , Prakash Kanjariya , Asha Rajiv , Aman Shankhyan , Helen Merina Albert , Mehul Manu , M. Shakir , Hamad M. Alkahtani","doi":"10.1016/j.comptc.2025.115374","DOIUrl":null,"url":null,"abstract":"<div><div>Density functional theory based on the B3LYP-gCP-D3 model was used to investigate the BC2N nanosheet (BC2NNS) as an anode material in K ion batteries (KIBs). Two types of nonaromatic hexagonal rings were identified: B2C2N2 (I) and BC4N (II). The K cation adheres to B2C2N2 via cation-lone-pair interaction with an adhesion energy of −43.5 kcal/mol, while it interacts with BC4N through cation-π interaction, with an energy of −40.4 kcal/mol. The adhesion energy for K is −6.6 kcal/mol, with a significant dispersion term of −5.2 kcal/mol. The structure of BC2NNS remains stable during K/K+ adsorption, requiring a maximum energy barrier of 14.1 kcal/mol for migration, leading to a diffusion coefficient of 1.07 × 10–11 cm2/s. The cell voltage is 1.60 V, indicating BC2NNS's potential as an anode material for KIBs.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1252 ","pages":"Article 115374"},"PeriodicalIF":3.0000,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X2500310X","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Density functional theory based on the B3LYP-gCP-D3 model was used to investigate the BC2N nanosheet (BC²NNS) as an anode material in K ion batteries (KIBs). Two types of nonaromatic hexagonal rings were identified: B²C²N² (I) and BC⁴N (II). The K cation adheres to B²C²N² via cation-lone-pair interaction with an adhesion energy of −43.5 kcal/mol, while it interacts with BC4N through cation-π interaction, with an energy of −40.4 kcal/mol. The adhesion energy for K is −6.6 kcal/mol, with a significant dispersion term of −5.2 kcal/mol. The structure of BC²NNS remains stable during K/K⁺ adsorption, requiring a maximum energy barrier of 14.1 kcal/mol for migration, leading to a diffusion coefficient of 1.07 × 10–11 cm²/s. The cell voltage is 1.60 V, indicating BC²NNS's potential as an anode material for KIBs.

Abstract Image

查看原文本刊更多论文

BC2N单层作为k离子电池负极的潜在应用：理论研究

采用基于B3LYP-gCP-D3模型的密度泛函理论研究了BC2N纳米片（BC2NNS）作为K离子电池（kib）负极材料的性能。鉴定出两种非芳香六方环：B2C2N2 (I)和BC4N （II）。K阳离子通过阳离子-孤对相互作用与B2C2N2结合，其结合能为- 43.5 kcal/mol； K阳离子通过阳离子-π相互作用与BC4N结合，其结合能为- 40.4 kcal/mol。K的黏附能为- 6.6 kcal/mol，色散项为- 5.2 kcal/mol。在K/K+吸附过程中，BC2NNS的结构保持稳定，迁移所需的最大能垒为14.1 kcal/mol，扩散系数为1.07 × 10-11 cm2/s。电池电压为1.60 V，表明BC2NNS作为kib负极材料的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.