摘要
通过ONIOM计算,研究了胺和吡啶在H-ZSM-5上的几何构型和吸附焓。考虑了5T∶46T,8T∶46T和12T∶46T簇模型。测试了使用不同密度泛函理论如:B3LYP(-D),M06-2X(-D)和ωB97X-D计算H-ZSM-5吸附胺和吡啶的吸附焓。计算结果表明,由于对色散相互作用的描述不足,B3LYP和M06-2X无法描述实验测定的吸附焓,添加D3校正可以改善结果。
The geometries and adsorption enthalpies of amines and pyridines on H-ZSM-5 were examined by ONIOM calculations.5T∶46T,8T∶46T and 12T∶46T cluster models were considered.Calculations with different density functional theory methods B3LYP(-D),M06-2X(-D)and ωB97X-D were tested for their ability to reproduce the adsorption enthalpies.The MD and MAD analysis showed that B3LYP and M06-2X failed to describe the experimentally determined enthalpies due to inadequate description of dispersion interaction.Adding D3 correction improves the results.
作者
李会欣
邹子健
何炜姗
王寒露
Li Huixin;Zou Zijian;He Weishan;Wang Hanlu(College of Chemistry,Guangdong University of Petrochemical Technology,Maoming 525000,China;The No.1 Middle School of Dongkou County,Dongkou 422000,China)
出处
《山东化工》
CAS
2021年第1期50-52,共3页
Shandong Chemical Industry
基金
2019年广东石油化工学院大学生创新创业培育计划项目(733424)。
关键词
分子筛
吸附焓
色散相互作用
molecular sieve
adsorption enthalpy
dispersion interaction
