Effect of CO Adsorption on Silver Based Nanoalloy Structural Study. CO Adsorption on Ag-Pt, Ag-Cu, Ag-Au Bimetallic Nanocluster, Density Functional Theory and Molecular Dynamics Study

      Аннотация: Density function theory (DFT) has been used for adsorption of CO molecule on pure silver Ag38 and Ag37Pt compound with truncated octahedron nanostructures. DFT result shows that there is an anisotropic adsorption energy for CO molecule of pure silver TO nanocluster at the surface (100). When CO molecule adsorb on Pt atom, anisotropic adsorption energy of CO molecule increase at the surface(100). Pt as a disordering effect changes adsorption energy site of CO molecule on Ag37Pt TO nanocluster. Molecular dynamics (MD) result shows that self-diffusion of silver after CO molecule adsorption for Pt9Ag29 is more than those for Pt9Cu29, Pt9Au29 bimetallic nanocluster. For silver based bimetallic nano cluster with total 38 atoms, MD result shows that there is no regular trend for self-diffusion of silver atom versus impurity Pt, Au and Cu atom in Ag when CO molecule adsorb on Pt-Ag,Pt-Cu,Pt-Au bimetallic nanocluster.

Ключевые слова: diffusion coefficient, MD Simulation, DFT; CO Molecule; Adsorption Energy; Silver TO nanocluster