Quantum Chemical Study Of Co Molecules Adsorbed On A Number Of Metal Atom Clusters

Recently,as the fast development of the heterogeneous catalyst in the chemical industry,the surface adsorption which is the key role study in the heterogeneous catalyst show great foreground.The adsorption and activation of CO on transition metal surfaces is great significance related to the many catalytic processes of the CO,e.g.,in Fischer-Tropsch synthesis(FTS)or car exhaust treatment.And it has very important economic value and applied background on the energy sources exploitation and new methods of the chemical industry production.So that the adsorption of CO ontransition metal surfaces has been the subject of numerous experimental and theoretical studies in recent years.In this paper,we first introduce the gist of the subject based on the status of the energy sources in currently;In the second part of this paper,we describe the theory elements of the Quantum Chemistry and the software of the Quantum Chemistry calculation we used in this paper,the Gaussian program.In the third part of this paper,we introduced some basic concepts of the adsorption on surfaces and clusters in brief first.then we introduce present the research methods of the adsorption of the CO on metal clusters and the bond character CO on transition metal,we calculate and optimize the CO molecule, we use the HF method and three Density Functional Theory(DFT)methods (B3LYP and B3PW91 and MPW1PW91)with 6-31G,6-31G(d),6-311G, 6-311G(d),6-311+G,6-311+G(d)basis sets.The calculation and geometrical optimizations performed,we reference to some reports and some experiment data,finally we get the best method and the best basis sets for CO is the B3LYP method and the 6-311G(d)basis sets.Because of the metal atoms we calculated are all transition metal,we use the B3LYP method also and the LANL2DZ basis sets which include the revice of the theory of relativity,we use the method and basis sets calculate and optimize the CO molecule and the molecule that CO bond with the single atom,double atoms of the four general metal Fe,Co,Ni,Cu.In the four chapter,we use the same method and basis sets calculate and optimize the CO molecule and the molecule that CO bond with the clusters atom of the four general metal Fe,Co,Ni,Cu.And we compared with the caculating data that we calculated in front.We use the B3LYP method with 6-311G(d),LANL2DZ basis sets.The calculation and geometrical optimizations performed,we calculate and optimize the bond of the metal atom with the C atom,the bond of the C atom with the O atom,and the lowest energy,vibration frequency,adsorption energy of the molecule that metal atom bond with the CO molecule by the data we have get.In conclusion,we consider that the metal Ni has the best adsorption on chemistry reaction of the CO and the metal Cu has the lowest adsorption on chemistry reaction of the CO.