Scholarlink

Abstract <p>DFT modeling of lithium adsorption and intercalation processes was carried out for various configurations of graphene-like structures containing defects such as single vacancies and nitrogen doping. It was found that vacancies reduce the adsorption energy by forming stable binding centers. In nitrogen-doped systems, the adsorption energy remains stable with increasing lithium concentration. Intercalated structures exhibit a decrease in stability with an increasing number of lithium atoms, especially in the case of nitrogen doping, which is accompanied by deformation of the graphene layers.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Defect-Driven Intercalation of Alkali Metals in Graphene-Based Materials: A Quantum-Chemical Approach

  • 期刊论文

  • 发表日期：

    2025年12月1日

查看全文
  • R. A. Sukhachev,
  • M. V. Mamonova,
  • P. V. Prudnikov,
  • A. V. Lavrenov

摘要

Abstract

DFT modeling of lithium adsorption and intercalation processes was carried out for various configurations of graphene-like structures containing defects such as single vacancies and nitrogen doping. It was found that vacancies reduce the adsorption energy by forming stable binding centers. In nitrogen-doped systems, the adsorption energy remains stable with increasing lithium concentration. Intercalated structures exhibit a decrease in stability with an increasing number of lithium atoms, especially in the case of nitrogen doping, which is accompanied by deformation of the graphene layers.