Investigation On Adsorption Of Ammonia Molecule On Cationic Platinum Cluster By Density Functional Theory

Presently, theoretical chemistry has become more and more important in modern chemistry. Due to its moderate computational consume and high precision, density functional theory (DFT) has become one of the most important methods in computational chemistry. Small mental clusters have the size between those of atoms and macroscopical systems, and have unique catalytic properties because of large surface-to-volume ratio. So many experimental and theoretical researches have been done on them. Even more focus has been put on the interaction between mental clusters and small molecules. However, it's usually difficulty to confirm the binding site and ability of the clusters and small molecules in the experiments. Therefore, it is significant to employ theoretical methods to investigate the interaction between the mental clusters and small molecules in order to understand the mechanism and anticipate the possible catalytic reaction.In this thesis, the adsorption properties and mechanism of NH₃ molecule...