原子与分子物理学报2026，Vol.43Issue(6)：18-26,9.DOI:10.19855/j.1000-0364.2026.061003
金属铜掺杂氮化铟吸附气体分子的理论计算研究
Theoretical calculation study on the adsorption of gas molecules by indium nitride doped with metallic copper
摘要
Abstract
The development of novel high-efficiency gas adsorption materials holds significant practical impor-tance for gas detection,environmental monitoring,and energy storage.This study investigates the adsorption per-formance of single-layer InN and Cu-doped InN toward C2H2,CO,and H2 using first-principles calculations,and analyzes their molecular structures and electronic properties.The results indicate that after Cu doping of sin-gle-layer InN,the adsorption energies for all three gases are lower than those before doping.Among them,CO has the highest adsorption energy(-0.843 eV),H2 has the lowest(-0.034 eV),and C2H2 exhibits significant electron scavenging during adsorption,with an adsorption energy of-0.557 eV.At 300 K,400 K,and 500 K,the dissociation time of H2 on the Cu-InN surface exceeded 10-12 seconds.The incorporation of Cu promotes the transfer of electrons from gas molecules to the material,significantly increasing the bandgap and facilitating the adsorption of target gases.This provides a scientific theoretical basis for C2H2,CO,and H2 gas detection based on an InN substrate.关键词
第一性原理/单层InN/Cu掺杂InN/气体传感器Key words
First principles/Monolayer InN/Cu-doped InN/Gas sensor分类
数理科学引用本文复制引用
石晓梦,李松,陈新岗,马志鹏,李慧,齐红凤..金属铜掺杂氮化铟吸附气体分子的理论计算研究[J].原子与分子物理学报,2026,43(6):18-26,9.基金项目
重庆市自然科学基金面上项目(CSTB2023NSCQ-MSX0337) （CSTB2023NSCQ-MSX0337）
重庆市教委科学技术研究项目(KJQN202301108) （KJQN202301108）
