二聚物X_(2)和XK(X=Mn,Fe,Co,Ni,Cu)吸附NO的密度泛函理论研究  

Density functional theory study the adsorption of NO by dimers X_(2)and XK(X=Mn,Fe,Co,Ni,Cu)

作　　者：程燕 刘冰欣 史顺平[1] 李媛媛 CHENG Yan;LIU Bing-Xin;SHI Shun-Ping;LI Yuan-Yuan(Department of Applied Physics,College of Mathematics and Physics,Chengdu University of Technology,Chengdu 610059,China;School of Physics and Electronic Engineering,Sichuan University of Science@Engineering,Zigong 643000,China)

机构地区：[1]成都理工大学数理学院物理系,成都610059 [2]四川轻化工大学物理与电子工程学院,自贡643000

出　　处：《原子与分子物理学报》2023年第3期9-18,共10页Journal of Atomic and Molecular Physics

基　　金：计算物理四川省高等学校重点实验室开放基金(YBXYJSWL-ZD-2020-005);大学生创新创业训练项目(S202110616084)。

摘　　要：为有效降低NO对环境以及人体造成的危害,着重从催化剂入手,研究过渡金属Mn_(2),Fe_(2),Co_(2),Ni_(2),Cu_(2)及K掺杂的MnK,FeK,CoK,NiK,CuK的二聚物对NO的吸附性能.采用密度泛函理论的B3LYP,B3PW91,B3P86,B1B95以及PBE1PBE方法结合LANL2DZ,SDD,CEP-121G基组,采用B3LYP,B3PW91,B3P86以及PBE1PBE方法结合6-31++G(3df,3pd),6-311++G(3df,3pd),6-31G(d,p),LANL2DZ,SDD基组分别系统研究了X_(2)和XK(X=Mn,Fe,Co,Ni,Cu)团簇和NO的几何结构,计算出其键长,频率,离解能,再与对应的实验值进行对比.进一步采用PBE1PBE方法结合LANL2DZ和6-31G(d,p)基组研究了X_(2)NO和KXNO团簇的几何结构,计算出各原子间键长和吸附能.结果表明,XKNO团簇的吸附能是最小的,KXNO团簇的吸附能次之,X_(2)NO团簇的吸附能最大.即K吸附NO时能发生更好的反应.In order to reduce the harm of NO to the environment and human effectively,we focus on the catalysis and study the ability to adsorb NO of transition metals Mn_(2),Fe_(2),Co_(2),Ni_(2),Cu_(2)and K-doped MnK,FeK,CoK,NiK,CuK dimers.We investigate the geometric structures of NO and X_(2)and XK(X=Mn,Fe,Co,Ni,Cu)clusters systematically by using density functional theory B3LYP,B3PW91,B3P86,PBE1PBE under 6-31++G(3df,3pd),6-311++G(3df,3pd),6-31G(d,p),LANL2DZ,SDD basis sets and B3LYP,B3PW91,B3P86,B1B95,PBE1PBE under LANL2DZ,SDD,CEP-121G basis sets,respectively.And the bond lengths,frequencies,dissociation energies are calculated at the same level,then compared with the corresponding experimental values.Further using the PBE1PBE method combined with the LANL2DZ and 6-31G(d,p)basis sets to study the geometric structures of the X_(2)NO and KXNO clusters,and calculate the bond lengths and adsorption energies between each atom.The results show that the adsorption energy of XKNO clusters is the smallest,followed by the adsorption energy of KXNO clusters,and the adsorption energy of X_(2)NO clusters is the largest.That is,a better reaction occurs when K adsorbs NO.

关 键 词：密度泛函理论 吸附能 NO 团簇 

分 类 号：O561.1[理学—原子与分子物理]