高等学校化学学报2017，Vol.38Issue(7)：1210-1215,6.DOI:10.7503/cjcu20170078
从头算分子动力学模拟Pd团簇负载UiO-66材料结构及稳定性
Ab initio Molecular Dynamics Simulations on the Structures and Stabilities of Pd Clusters Encapsulated UiO-66 Materials
摘要
Abstract
In order to understand the structuresand electronic properties of Pdn@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 Pdn clusters were confined in the small cage,i.e.,the tetrahedral cage of the UiO-66,and Pd28@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.关键词
UiO-66/钯金属团簇/从头算分子动力学/密度泛函理论/电荷转移Key words
UiO-66/Pd metal cluster/Ab initio molecular dynamics/Density functional theory/Charge transfer分类
化学化工引用本文复制引用
陈德利,杨鹏勇,武胜男,何思慧,王芳芳..从头算分子动力学模拟Pd团簇负载UiO-66材料结构及稳定性[J].高等学校化学学报,2017,38(7):1210-1215,6.基金项目
浙江省自然科学基金(批准号:LQ14B030001)和国家自然科学基金(批准号:21403198,21303165)资助.Supported by the Zhejiang Provincial Natural Science Foundation,China(No.LQ14B030001) and the National Natural Science Foundation of China(Nos.21403198,21303165). （批准号:LQ14B030001）
