原子与分子物理学报2024，Vol.41Issue(4)：19-26,8.DOI:10.19855/j.1000-0364.2024.041004
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
摘要
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分类
化学化工引用本文复制引用
庞浩成,容铠东,何东,李旭,方岩雄..密度泛函理论研究KA油在氧化钨表面上的吸附分离[J].原子与分子物理学报,2024,41(4):19-26,8.基金项目
国家自然科学基金(21776049) （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) （2022-14）
国家自然科学基金(U22A20427) （U22A20427）
