原子与分子物理学报2018，Vol.35Issue(2)：333-340,8.DOI:10.3969/j.issn.1000-0364.2018.02.027
改性石墨烯SO2气敏性质的第一性原理研究
First-principles study on SO2 gas sensitivity of modified graphene
摘要
Abstract
To search for high sensitivity of graphene-based gas sensors for SO2gas,the adsorption of SO2mole-cules on pristine graphene(PG)and modified graphene,including single vacancy defect(SVG),Stone-Wales defect(SWG),Mn dopant(Mn-PG)and combining Mn dopant and defect(Mn-SVG and Mn -SWG), were investigated by first-principles based on density functional theory.It is found that SO2molecule undergoes weak interaction with PG and SWG,indicating that PG and SWG are not sensitive to SO2molecule; For SVG, SO2adsorbing can effectively tune the change of electronic structure and SVG transforms from metallic to half-metallic.However,SO2is still weakly adsorbed on SVG with relatively small adsorption energy of 0.636 eV. The substrate of Mn-SVG combines Mn dopant and single vacancy in graphene to enhance its interaction with the gas,but it demonstrates few changes in the electrical structure and magnetism by SO2adsorption.Compared with other substrates,SO2molecule can be adsorbed steadily on Mn-PG and Mn-SWG and SO2adsorbing leads to remarkable reduction of magnetic moment and significant change in electrical conductivity for the system of Mn-PG and Mn-SWG.Therefore,Mn-PG and Mn-SWG can behave as ideal materials for detecting and remo-ving SO2gas in environment.Our work provides theoretical reference to design novel graphene-based gas sensor.关键词
SO2吸附/改性石墨烯/气敏性/密度泛函理论Key words
SO2 adsorption/Modified graphene/Gas sensitivity property/Density functional theory分类
数理科学引用本文复制引用
马玲,马欢,张建宁,林雪玲,张建民..改性石墨烯SO2气敏性质的第一性原理研究[J].原子与分子物理学报,2018,35(2):333-340,8.基金项目
宁夏自然科学基金(NZ15057) （NZ15057）
宁夏大学科学研究基金(ZR1406) （ZR1406）
国家自然科学基金(11664033,11764032) （11664033,11764032）
