燃料化学学报（中英文）2024，Vol.52Issue(8)：1162-1172,11.DOI:10.1016/S1872-5813(24)60440-8
吡啶在Ti、Zr、N掺杂石墨烯表面吸附的理论研究
Theoretical calculations of pyridine adsorption on the surfaces of Ti,Zr,N doped graphene
摘要
Abstract
In this paper,the adsorption behavior of pyridine,a typical basic nitrogen compound in diesel oil,on Ti-doped,Zr-doped,N-doped and intrinsic graphene has been investigated by density functional methods.The corresponding adsorption energy,adsorption configurations,Mulliken charge transfer,differential charge density and density of states were discussed.The results show that doping graphene with metal atoms such as Ti or Zr can significantly obviously enhance the adsorption energy between pyridine and graphene surfaces,while non-metal N doping has a relatively minor effect.The magnitude of the adsorption energy of pyridine on the surfaces of graphene modified with different atoms follows the order:Ti-doped>Zr-doped>N-doped>intrinsic graphene.Pyridine interacts with Ti-or Zr-doped graphene through N-Ti,N-Zr and π-π interactions,while with N-doped and intrinsic graphene,it interacts via N-N,C-N and π-π interactions.There are significant electron transfer and chemical bond formation between pyridine and metal-doped(Ti,Zr)graphene surfaces,indicating chemical adsorption.However,there is no chemical bond formation with non-metal N-doped graphene and intrinsic graphene,suggesting physical adsorption in these cases.Overall,pyridine exhibits more stable adsorption on the surfaces of Ti,Zr-doped graphene.关键词
石墨烯/掺杂/吸附/脱氮/模拟/表面Key words
graphene/dope/adsorption/denitrification/simulation/surfaces分类
能源科技引用本文复制引用
王聚财,唐克,孙潇镝,洪新..吡啶在Ti、Zr、N掺杂石墨烯表面吸附的理论研究[J].燃料化学学报（中英文）,2024,52(8):1162-1172,11.基金项目
The project was supported by the Science and Technology Program of Liaoning Provincial(2019-ZD-0699)and Liaoning Provincial Department of Education basic research projects(JYTMS20230835).辽宁省自然科学基金(2019-ZD-0699)和辽宁省教育厅基本科研项目揭榜挂帅服务地方项目(JYTMS20230835)资助 （2019-ZD-0699）
