第41卷第2期2024年4月J.At.Mol.Phys.,2024,41:021002(6pp)H,S在Cr(111)面上吸附与解离的第一性原理研究原子与分子物理学报JOURNALOFATOMICANDMOLECULARPHYSICSVol..41No.2Apr.2024江佐禹，黄本生}²，何子涛"，罗霞1（1.西南石油大学新能源与材料学院，成都610500；2.西南石油大学四川省玄武岩纤维复合材料及开发应用工程技术研究中心，成都610500）摘要：采用了第一性原理研究了H,S在Cr(111)面的吸附解离过程,利用吸附能、吸附构型和偏态密度图(PDOS)研究了H,S及其解离产物在Cr(111)面上的吸附情况,都偏向倾斜吸附在Cr(111)面．同时研究了HS/H和S/H共吸附情况,得到共吸附物质在Cr(111)面上有明显的相互作用。最后使用线性同步和二次同步变换方法确定了解离反应的过渡态，了解到第一、二步解离的活化能分别为1.65eV、0.82eV，H,S分子在Cr(111)面上的解离过程是放热反应,反应能为-2.90eV.关键词：H,S；Cr(111)；吸附；解离；第一性原理中图分类号：0647.31文献标识码：AFirst-principlesstudyonadsorptionanddissociationofH,SonCr(111)surfaceDOI:10.19855/j.1000-0364.2024.021002JIANGZuo-Yu',HUANGBen-Sheng'"2,HEZi-Tao',LUOXia'(1.SchoolofNewEnergyandMaterials,SouthwestPetroleumUniversity,Chengdu610500,China;2.SichuanEngineeringTechnologyResearchCenterofBasaltFiberCompositesDevelopmentandApplication,SouthwestPetroleumUniversity,Chengdu610500,China)Abstract:FirstprincipleswereusedtostudytheadsorptivedissociationprocessofH,SontheCr(111)plane,andadsorptionsofH,SmoleculesandtheirdissociatedproductsontheCr(111)planewerestudiedusingad-sorptionenergy,adsorptionconfiguration,andPartialdensityofstates(PDOS)plots,allofwhicharebiasedto-wardinclinedadsorptionontheCr(111)plane.Atthesametime,theco-adsorptionofHS/HandS/Hwasstudied,anditwasfoundthattheco-adsorbedspecieshadobviousinteractionsontheCr(111)surface.Final-ly,thetransitionstateofthedissociationreactionwasdeterminedusinglinearsynchronizationandquadraticsyn-chronizationtransformationmethods.Itisknownthattheactivationenergiesofthefirstandsecondstepsdissocia-tionare1.65eVand0.82eVrespectively,andthedissociationprocessofH,SmoleculeontheCr(111)surfaceisanexothermicreaction,andthereactionenergyis-2.90eV.Keyw...
