第41卷第1期2024年2月J.At.Mol.Phys.,2024,41:012001(7pp)原子与分子物理学报JOURNALOFATOMICANDMOLECULARPHYSICSY掺杂空位石墨烯对NO及CO气体表面吸附的第一性原理研究Vol.41No.1Feb.2024黎显俊12，吴海龙，曹（1.梧州学院机械与资源工程学院，梧州543002；2.江西理工大学材料冶金化学学部，赣州341000；3.昆明理工大学材料科学与工程学院，昆明650093）摘要：基于第一性原理的计算方法，建立了本征石墨烯、空位石墨烯及钇（Y)掺杂空位石墨烯模型，并计算了CO、NO在三类石墨烯表面的吸附过程：从表面能、吸附结构、吸附能和态密度四个方面进行分析讨论,研究掺杂Y对CO、NO气体吸附性能的影响，结果表明：CO、NO与本征石墨烯之间的吸附为弱的物理吸附,掺杂Y后增强了材料表面对CO、NO的吸附效果，最大吸附能分别为7.414eV、6.702eV,属于化学吸附；掺杂Y使空位石墨烯费米能级附近有了更多的活跃电子，其吸附NO后体系由半金属转变为金属特性，该特性能为开发更加优良的石墨烯气敏材料提供理论支持：关键词：石墨烯；空位；钇；掺杂；吸附；第一性原理中图分类号：0793ThestudyofCOandNOsurfaceadsorptiononY-dopedvacancy曹宇，胡梦晗，刘莹13，王哲英，周晓龙文献标识码：AD0I:10.19855/j.1000-0364.2024.012001graphenethroughfirst-principlesMethodLIXian-Jun'²2,WUHai-Long",CAOYu',HUMeng-Han',LIUYing*,WANGZhe-Ying",ZHOUXiao-Long3(1.SchoolofMechanicalandResourceEngineering,WuzhouUniversity,Wuzhou543002,China;2.FacultyofMaterialsMetallurgyandChemistry,JiangxiUniversityofScienceandTechnoogy,Ganzhou341000,China3.FacultyofMaterialScienceandEngineering,KunmingUniversityofScienceandTechnology,Kunming650093,China)Abstract:BasedontheFirst-principlecalculationmethod,themodelsofintrinsicgraphene,vacancygrapheneandyttrium(Y)dopedvacancygraphenewereestablished.TheadsorptionprocessesofCOandNOonthesur-faceoftheabovementionedthreetypesofgraphenewerecalculated.TheinfluenceofdopingYontheadsorptionperformanceofCOandNOgaswasstudiedfromsurfaceenergy,adsorptionstructure,adsorptionenergyandstatedensity.TheresultsshowedthattheadsorptionsofCO,NOonintrinsicgrapheneareweakphysicaladsorp-tions.AfterDopingY,theadsorptioneffectofCOandNOonitssurfacearemarkedlyenhanced,andthemaxi-mumadsorpti...
