第41卷第3期2024年6月J.At.Mol.Phys.,2024,41:032005(/pp)La内嵌炭graphene/MoS,层的储氢性能研究原子与分子物理学报JOURNALOFATOMICANDMOLECULARPHYSICSVol.41No.3Jun.2024任�娟"，师文婷"，贾若兰"，武（1.西安工业大学基础学院，西安710032；2.长江师范学院材料科学与工程学院，重庆408000）摘要：运用密度泛函理论研究了La内嵌graphene/MoS,层的储氢性能．由于La的内嵌graphene/MoS,异质结的层间距被拉大，详细研究了氢气分子在La内嵌的graphene/MoS,结构上的吸附行为。结果表明，一个La原子最多可以吸附六个氢气分子，采用GGA/PBE泛函计算得到氢气分子的平均吸附能为0.198eV合适的吸附能使得设计材料能够在温和条件下实现可逆存储．重要的是,La原子能够分散地内嵌在gra-phene/MoS,异质结中，这将为氢气分子提供更多吸附位，研究表明理论上预测La内嵌graphene/MoS,材料是一种潜在的储氢材料.关键词：储氢；graphene/MoS,异质结；密度泛函理论中图分类号：0469HydrogenstorageinLaintercalatedgraphene/MoS,layers汉，刘平平2文献标识码：ADOI:10.19855/j.1000-0364.2024.032005RENJuan',SHIWen-Ting',JIARuo-Lan',WUHan',LIUPing-Ping”(1.SchoolofSciences,Xi'anTechnologicalUniversity,Xi’an710032,China;2.CollegeofMaterialsandEngineering,YangtzeNormalUniversity,Chongqing408000,China)Abstract:HydrogenstorageinLaintercalatedgraphene/MoS,layerswasinvestigatedviadensityfunctionaltheo-ry(DFT)calculations.Theinterlayerdistanceofthegraphene/MoS,heterostructureexpandsduetotheinsertionofLa.WesystematicallyinvestigatethehydrogenadsorptionbehaviorsonLaintercalatedgraphene/MoS2system.TheresultsshowthatamaximumofsixhydrogenmoleculescanbindtosingleLaatom.ThecalculatedaverageadsorptionenergyofeachH,moleculeisapproximately0.198eVwithGGA/PBEfunctional.Appropriatehydro-genadsorptionenergycanachievethereversiblestorageofhydrogenunderambientconditions.What'smore,Laatomscanbedispersedlyembeddedtothegraphene/MoS,heterstructure.Thismeansthatmoreandmoreadsorp-tionsiteswillbeprovidedtohydrogenstorage.ThisstudyshowsthatLaintercalatedgraphene/MoS,layerscanbeusedasapromisinghydrogenmaterialbytheoreticalpredictions.Keywords:Hydrogenstorage;Graphene/MoS,heterostructure;DFTnei...
