Investigation of the Interaction between Benzene and SXFA Using DFT

Processes

Katherine M. E. Stewart¹  Alexander Penlidis¹  Ian P. Hamilton² 

[1] Department of Chemical Engineering, Institute for Polymer Research, University of Waterloo, Waterloo, ON N2L 3G1, Canada;Department of Chemistry, Wilfrid Laurier University, Waterloo, ON N2L 3C5, Canada;

关键词: benzene;    Density Functional Theory (DFT);    sensing mechanisms;    gas sensors;    polymeric sensing material;   

DOI  :  10.3390/pr6020010

来源: DOAJ

【 摘 要 】

Density Functional Theory (DFT) studies were conducted to evaluate the sensing mechanism between benzene and a polymeric sensing material, referred to as SXFA, which contains trifluoro-groups and OH-groups. These studies were undertaken to improve the understanding of how benzene and SXFA mechanistically interact based on their chemistry, information which can be used to more efficiently design polymeric sensing materials. We find that benzene adsorbed onto the OH-groups in SXFA rather than the trifluoro-groups as previously proposed. Specifically, we find that sorption results from electrostatic attraction between the negative benzene ring and the positive hydrogens of the OH-groups of SXFA.

【 授权许可】

Unknown