摘要 : Graphdiyne is proposed as a suitable substrate for single-atom catalysts due to its inherent characteristics. By density functional theory, the structure and catalytic performance of graphdiyne-supported single titanium atom syste... 展开 Graphdiyne is proposed as a suitable substrate for single-atom catalysts due to its inherent characteristics. By density functional theory, the structure and catalytic performance of graphdiyne-supported single titanium atom system (GDY-Ti) are systematically studied from the electronic structure perspective through water dissociation reaction. The introducing of the Ti atom not only results in strong adsorption of the water molecule but also promotes the water dissociation reaction with a low energy barrier. Moreover, the carbon atoms of GDY participate in the reaction, and provide a stable locating site for the dissociated hydrogen atom. Overall, our results show that GDY-Ti is a promising candidate for the water dissociation reaction, and suggest its potential in catalysis and hydrogen-related fields. 收起