VIB族金属硫簇的成键规律及其催化活性的优化设计

项目名称： VIB族金属硫簇的成键规律及其催化活性的优化设计

项目编号： No.21301030

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 王彬

作者单位： 福州大学

项目金额： 24万元

中文摘要： VIB族过渡金属硫化物在工业上有着广泛的应用。其作为石油化工加氢脱硫处理的主催化材料表现优异。深入研究其结构与成键性质，探索决定其催化活性的构效关系等将为新型石油催化材料的研发打下坚实基础。本项目采用高精度计算模拟方法，系统地对不同类型的VIB 族过渡金属硫簇及相应的固体表面体系进行研究。通过考察一系列VIB 族金属硫化物体系的几何构型、电子结构、成键性质以及活性位的形成机制，揭示其结构演化、化学成键以及活性位形成的基本规律，探索提高这类材料催化活性的可行途径，为该类功能材料的相关实验研究，特别是催化性能的改进提供可靠的理论依据。

中文关键词： VIB族过渡金属硫化物；密度泛函理论；化学成键；结构演化；催化活性

英文摘要： Among various transition metal sulfides (TMS), group VIB metal sulfide has been of increasing interest due to their widely use in industry, especially in the petroleum refining catalyst. We have been interested in developing cluster models for bulk surfaces and catalysts, in which we carry out theoretical calculations to characterize novel sulfide cluster species in the gas phase and to obtain possible mechanistic insight into the complicated surface structures and catalytic processes. In this project, we would focus on a series of group VIB metal sulfide clusters together with their bulk counterpart. The evolution of structure, chemical bonding and the forming mechanism of acitve sites would be studied in order to explore the feasible way to improve the catalytic properties. The results would offer the reliable theory evidence for the catalyst improvement.

英文关键词： Group VIB Transition Metal Sulfide；DFT；Chemical Bonding；Structural Evolution；catalytic activity