Abstract Based on the density functional theory (DFT), the distribution of Al and Bronsted acid sites in zeolite ECR-1 were studied by utilization of SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) code at DZ2P basis set level. The 8 T cluster model was used to calculate the Al substitution energies at 10 independent T sites, the proton affinity energies and the adsorption energies of NH3 and acetone at the acid site were obtained. The results indicate that T1, T2 and T3 are the priority Al substitution sites in the skeleton of zeolite ECR-1, demonstrating that Al in MAZ and MOR layers of zeolite ECR-1 are rich and poor, respectively, which is consistent well with the experimental results. Bronsted acid is preferentially located in Al1(O8H)Si1, Al2(O12H)Si2 and Al3(O13H)Si3, and the most acidic site is Al3(O13H)Si3.

中文翻译：

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沸石 ECR-1 中铝分布和布朗斯台德酸位点的 DFT 研究

摘要 基于密度泛函理论(DFT)，在DZ2P基组水平上利用SIESTA(Spanish Initiative for Electronic Simulations with数千原子)代码研究了沸石ECR-1中Al位和Bronsted酸位的分布。利用8 T簇模型计算了10个独立T位的Al置换能，得到质子亲和能以及酸性位NH3和丙酮的吸附能。结果表明，T1、T2 和 T3 是沸石 ECR-1 骨架中的优先 Al 取代位点，表明沸石 ECR-1 的 MAZ 和 MOR 层中的 Al 分别为富和贫，这与实验结果。布朗斯台德酸优先位于Al1(O8H)Si1、Al2(O12H)Si2和Al3(O13H)Si3中，酸性最强的部位是Al3(O13H)Si3。