Density Functional Theory Study Of The Adsorption Of NCO On Small Bimetallic Li_nCu_m(m,n≤4) Clusters

With the development of clusters research, the doped clustersbegan to cause wide attentions. The structures and properties ofclusters have changed greatly due to the inserting of heteroatom. So,this paper is mainly about stability of the adsorption of NCO on smallbimetallic LinCumclusters and the bond length and bond strengt of N-C.And how do they work between them. It is important to help usunderstand the catalysis principles.A theoretical study has been carried out on the adsorption ofNCO on small bimetallic LinCum(m,n≤4) clusters using density functional menthods. I discussed their stability，HOMO-LUMO gap,charge transfer, the adsorption energy and the bond length of N-C andC-O. we compare the frequency and stability with LinCumNCO—.Itwas found that due to the presence of charge transfer and covalent interaction through2πdonation strongly enhance the binding.Adsorption energies for the most stable adsorption systems,rangingfrom82.6to121.0kcal mol were found,which represented very diff erent value.In neutral species the N-C bonds are strenthened whi-ch are londer than CunNCO and the C-O bonds are barely changed, while in anionic species the N-C distance increase and the C-O-distance decrease,which is related to a reactivity toward NO and O2from NCO to N2. Thus the promotion effects of alkali atomson the copper surface participating in catalytic processes is favo-rable.