Ab initio Molecular Dynamics Simulations on the Structures and Stabilities of Pd Clusters Encapsulated UiO-66 Materials

作者：Chen Deli; Yang Pengyong; Wu Shengnan; He Sihui; Wang Fangfang^*

来源：Chemical Journal of Chinese Universities, 2017, 38(7): 1210-1215.

DOI：10.7503/cjcu20170078

• UiO-66
• Pd metal cluster
• Ab initio molecular dynamics
• Density functional theory
• Charge transfer

In order to understand the structuresand electronic properties of Pd-n@UiO-66 (n = 1-32) at atomic level, ab initio molecular dynamics simulations combined with density functional theory was used to search thermodynamically stable structures. And then the bonding characteristics between the metal cluster and the framework, binding energies, deformation energies of the framework, as well as the charge transfer between the metal cluster and the framework were analyzed. The modeling show that the Pd-n clusters were confined in the small cage, i.e., the tetrahedral cage of the UiO-66, and Pd-28@UiO-66 was found to be the thermodynamically most stable composite with the number of Pd atoms up to 32, which is a result of the interplay of the binding energy for the metal cluster and the deformation energy of the framework. The calculations indicate that the results can be successfully used to locate stable structures for metal nanoparticle (MNP) encapsulated UiO-66, which could be used as the models for further investigations of the reaction mechanism using MNP@UiO-66 as catalysts.

• 出版日期2017-7-10
• 单位浙江师范大学