一种负载型单层水滑石结构研究方法

• Format: Patent
• Language: Chinese
• Published: 18.03.2022
• Subjects: INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS; PHYSICS

本发明提供了一种负载型单层水滑石结构研究方法，利用Material Studio，构建出不同负载构型的单层水滑石结构，利用Castep程序包对不同负载的单层水滑石结构性能进行表征，根据表征数据筛选得到负载型单层水滑石的合理结构；本发明利用密度泛函理论模拟方法，成功构建单层水滑石的单原子催化剂模型、合金团簇负载模型以及氧化物负载模型，通过量子化学软件Castep可以快速预测不同负载结构单层水滑石的稳定性，缩短实验合成周期，且可以分析不同负载金属对单层水滑石催化活性的影响，为实验中制备高效催化剂提供有效的理论基础。 The invention provides a research method of a load-type monolayer hydrotalcite structure. The method comprises the following steps: constructing monolayer hydrotalcite structures with different load configurations by using Matrial Studio, characterizing the performance of the monolayer hydrotalcite structures with different loads by using a Castep program package, and carrying out screening according to characterization data to obtain a reasonable structure of the load type monolayer hydrotalcite. According to the invention, a monatomic catalyst model, an alloy cluster load model and an oxideload model of the monolayer hydrotalcite are successfully constructed by utilizing a density functional theory simulation method; through quantum chemistry software C