Study On The Structure And Properties Of Bimetal Clusters

Sulfur dioxide,one of the main sources of pollution in the atmosphere,has always been a headache.At present,China has become the country with the largest emission of sulfur dioxide in the world,which has caused great pressure on the social environment.Therefore,the search for cluster catalysts with excellent performance and cost effectiveness is very important for environmental protection.In this paper,we use first-principles calculations to develop Au₅Mⁿ(M=Cu,Ag,Au,Pd)clusters by reducing SO₂with CO to reduce them to reusable COS.First,we studied the equilibrium structure of Au₅Mⁿ(M=Ni,Pd,Pt,Cu,Ag,Au;n=1,0,-1)cluster without or with adsorbed SO₂or CO molecules,and the most stable The geometric structure of Au₅Mⁿ-ML(ML=SO₂,CO,SO and COS);then,for Au₅Mⁿ(M=Ni,Pd,Pt,Cu,Ag,Au;n=1,0,-1)with CO and The process and results of the SO₂reaction are analyzed;in this paper,according to the charge transfer and adsorption energy,it is shown that by negatively charging the Au₅M(M=Cu,Ag,Au,Pd)cluster,the selectivity of SO₂can be improved At the same time,it effectively avoids catalyst CO poisoning.In this paper,we consider the cost of the catalyst(Cu is much cheaper than Ag and Au),the selectivity of SO₂,and effectively avoid catalyst poisoning.We suggest that Au₅Cu^-is the ideal catalyst to remove both SO₂and CO.In this paper,in order to find a better catalyst and study the evolution of cluster structure and the changes in its properties,we studied Au_n,Au_n-1Pt and Au_n-2Pt₂(n=9-15)structural evolution and electronic properties of clusters.First,we use the materials of the multi-objective differential evolution(IM²ODE)software package to design a global search for balanced structures,and then study the evolution of the vertical expansion direction of Au_n,Au_n-1Pt and Au_n-2Pt₂clusters from two to three dimensions Finally,the stability and magnetic properties of Au_n,Au_n-1Pt and Au_n-2Pt₂clusters are calculated.