密度泛函理论研究KA油在氧化钨表面上的吸附分离
Adsorption and separation of KA oil on clean and modified WO3(001)surface:A DFT study
庞浩成 1容铠东 1何东 1李旭 1方岩雄1
作者信息
- 1. 广东工业大学 轻工化工学院,广州 510006
- 折叠
摘要
环己烷氧化生成环己酮和环己醇(产物合称KA油)是重要的工业反应,其产物环己酮可作为化学工业中重要的中间体,广泛的用于生产尼龙-6.然而,环己醇和环己酮沸点接近难以分离,因此开发有效分离KA油的材料受到科学工作者的广泛关注.本文基于密度泛函理论计算,研究KA油在干净和有机物修饰的氧化钨材料上的吸附能和吸附构型;通过差分密度电荷和态密度计算,揭示了主-客体吸附过程中的电荷转移特性;研究结果发现使用硅烷修饰后的氧化钨材料对环己醇吸附性能更好;而使用硅醚修饰后对环己酮有更强的吸附能力.该理论研究工作为实验提供了理论依据,缩短了研发分离KA油新材料的时间,节省了人力和资源等成本.
Abstract
The oxidation of cyclohexane(Cy)to cyclohexanone(Cy =O)and cyclohexanol(CyOH)is an im-portant industrial process for the industry.Cy = O acts as an important intermediate,which is widely used to yield nylon-6 in the chemical industry.However,CyOH and Cy =O have a similar boiling point,which makes it hard to separate.Thus,the development of new materials is important for the separation of CyOH and Cy =O.In this work,based on the DFT calculations,we investigated the adsorption energies and configurations of Cy,Cy =O and CyOH on clean and organic materials modified WO3(001)surface.The charge density difference and density of states were used to reveal the charge transfer between guest molecules and WO3(001)surface.The calculated results show that CyOH prefers to adsorb on the silane-modified WO3(001)surface,while Cy = O has stronger adsorption energy on the hexamethyldisiloxane-modified WO3(001)surface than the others.This theoretical study might facilitate to development and design of new materials,which are used for the separa-tion of Cy =O,and CyOH.Furthermore,this approach can guide the experiments and reduce the workload.
关键词
KA油/氧化钨/密度泛函理论/吸附Key words
Cy =O and CyOH/WO3/DFT/Adsorption引用本文复制引用
基金项目
国家自然科学基金(21776049)
吉林大学无机合成与制备国家重点实验室开放项目(2022-14)
国家自然科学基金(U22A20427)
出版年
2024
国家科技期刊平台
NSTL
维普
万方数据