第41卷第1期2024年2月J.At.Mol.Phys.,2024,41:011009(5pp)原子与分子物理学报JOURNALOFATOMICANDMOLECULARPHYSICSH,S在五边形BCN上的吸附与解离的第一性原理计算研究Vol.41No.1Feb.2024史金磊，时俊仙，付龙，赵高，王丽丽（郑州师范学院物理与电子工程学院郑州市低维微纳米材料重点实验室，郑州450044）摘要：基于密度泛函理论的第一性原理计算方法,研究了H,S分子在五边形BCN上的吸附与解离过程.研究结果表明,五边形BCN结构的B原子是H,S分子的最稳定的活性吸附位点：H,S分子在该活性位点极易解离，其初步解离过程为放热反应且分解势垒仅为0.208eV,并形成稳定的HS/H产物，深入研究发现,H,S分子初步解离后的五边形BCN表面，可直接分解后续吸附的H,S分子：该研究结果为五边形BCN对HS分子的吸附解离机制提供理论借鉴，并且首次提出五边形BCN可作为功能性材料净化有害气体H,S的理想候选者。关键词：五边形BCN；H,S吸附解离；第一性原理计算中图分类号：0469H,Sadsorptionanddissociationonpenta-BCN:Afirst-principlesstudy文献标识码：AD0I:10.19855/j.1000-0364.2024.011009SHIJin-Lei,SHIJUN-Xian,FULong,ZHAOGao,WANGLi-Li(ZhengzhouKeyLaboratoryofLowDimensionalMicro-nanoMaterials,CollegeofPhysicsandElectronicEngineering,ZhengzhouNormalUniversity,Zhengzhou450044,China)Abstract:Basedonthefirst-principlescalculationsofdensityfunctionaltheory,wehaveinvestigatedthead-sorptionanddissociationprocessesofH,Smoleculesonpenta-BCNsubstrate.ResultsshowthattheBatomofthepenta-BCNstructureistheactivebindingsiteforH,Sadsorption.Initially,theadsorbedH,Smoleculecaneasilydissociatedatthisactivebindingsite,andthedissociationprocessisanexothermicreactionwithasmallbarrierofonlyO.208eV,then,astableHS/Hproductisformedonthepenta-BCNsubstrate.Interestingly,furtherresearchfoundthatthesurfacestructureaftertheinitialdissociationofH,Smoleculescandirectlydecom-posethesubsequentlyadsorbedH,Smolecules.ThisstudyprovidesatheoreticalguidancefortheadsorptionanddissociationmechanismsofH,Smoleculesonpenta-BCN,anditisproposedforthefirsttimethatpenta-BCNcanbeanidealcandidatetoeliminateH,S.Keywords:Penta-BCN;AdsorptionanddissociationprocessesofH,S;First-principlescalculations对大气污染防治具...
