The photoluminescence of four polyoxoniobates [Nb6O19]8-, [Nb10O28]6-, [Ti2Nb8O28]8- and [H2Si4Nb16O56]14- was observed, and its origin was revealed in the view of molecular orbital by means of the computational metho...The photoluminescence of four polyoxoniobates [Nb6O19]8-, [Nb10O28]6-, [Ti2Nb8O28]8- and [H2Si4Nb16O56]14- was observed, and its origin was revealed in the view of molecular orbital by means of the computational method. The photoluminescence is originated from singlet transitions, and the calculated values agree well with the experimental data. The results indicate that the size of clusters and the foreigner atoms can affect the fluorescent properties of PONbs. The absorption and emission of these PONbs are originated molecular orbitals contributed mainly by μ2-O and Nb atoms according to NBO analysis. These PONbs were also found as electrochemical catalysts with high performance for water oxidation, which can effectively split water into oxygen under basic condition with a high catalytic current, and pH values have remarkable influence on the electrocatalytic activities of these PONbs for water oxidation.展开更多
文摘The photoluminescence of four polyoxoniobates [Nb6O19]8-, [Nb10O28]6-, [Ti2Nb8O28]8- and [H2Si4Nb16O56]14- was observed, and its origin was revealed in the view of molecular orbital by means of the computational method. The photoluminescence is originated from singlet transitions, and the calculated values agree well with the experimental data. The results indicate that the size of clusters and the foreigner atoms can affect the fluorescent properties of PONbs. The absorption and emission of these PONbs are originated molecular orbitals contributed mainly by μ2-O and Nb atoms according to NBO analysis. These PONbs were also found as electrochemical catalysts with high performance for water oxidation, which can effectively split water into oxygen under basic condition with a high catalytic current, and pH values have remarkable influence on the electrocatalytic activities of these PONbs for water oxidation.
