人工晶体学报2025，Vol.54Issue(6)：1050-1060,11.DOI:10.16553/j.cnki.issn1000-985x.2024.0314
Pt修饰AlN单层对C2H6和C6H6吸附和气敏特性的第一性原理研究
First-Principle Study on the Gas Sensing Properties of C2H6 and C6H6 with Pt Modified AlN Monolayer
摘要
Abstract
This paper systematically studied the adsorption characteristics of C2H6 and C6H6 on aluminum nitride(AlN)and Pt modified AlN monolayers using first-principles calculations.The research results indicate that,for C2H6,intrinsic AlN monolayer exhibits lower adsorption energy and charge transfer amount,resulting in poor sensitivity of AlN monolayer to C2H6.Further research has shown that even after Pt modification,the adsorption performance of AlN monolayers for C2H6 has not significantly improved.Therefore,AlN is not suitable as a gas sensing material for detecting C2H6.In contrast,the adsorption energy of C6H6 on Pt modified AlN monolayer is-0.564 eV,indicating that Pt modification enhances the adsorption capacity of AlN monolayers for C6H6.In addition,due to changes in bandgap and work function,Pt modified AlN monolayers exhibit higher sensitivity to C6H6.More importantly,the moderate adsorption energy and short recovery time at room temperature(3.45×10-4 s)indicate that Pt modified AlN monolayers have high sensitivity and good repeatability in detecting C6H6 molecules.The research results provide a microscopic explanation for the adsorption behavior of C2H6 and C6H6 on Pt modified AlN monolayers,promoting the further application of AlN based materials in the field of gas sensing.关键词
氮化铝单层/吸附/Pt修饰/第一性原理/电子结构/乙烷/苯Key words
AlN monolayer/adsorption/Pt modify/first-principles/electronic structure/C2H6/C6H6分类
化学化工引用本文复制引用
莫秋燕,吴家隐,荆涛..Pt修饰AlN单层对C2H6和C6H6吸附和气敏特性的第一性原理研究[J].人工晶体学报,2025,54(6):1050-1060,11.基金项目
凯里学院一体化科研项目(YTH-XM2025005) （YTH-XM2025005）
黔东南州科技支撑计划项目(黔东南科合支撑[2024]0020号) （黔东南科合支撑[2024]0020号）
