شماره ركورد كنفرانس :
5328
عنوان مقاله :
Study of Electronegative effect of halogen substations on thermodynamic values of PTCDA molecule for use in lithium batteries
پديدآورندگان :
Alimohammadi Fatemeh fateme7557@gmail.com Department of Chemistry, University of Qom, Qom, Iran , Abbasi Afshin Department of Chemistry, University of Qom, Qom, Iran
كليدواژه :
lithium , ion batteries , DFT calculations , electrochemical properties , organic electrodes , Halogenation
عنوان كنفرانس :
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) is a known organic substance that has an aromatic core and two groups of anhydrids. This molecule has been used as a cathode in lithium batteries. Studies show that by polymerizing PTCDA or using its derivatives, a longer periodic life can be achieved. One way of the efficiency improvement is to functionalize molecule with electronagive elements or particles. In this work, we have studied the effect of halogen substitutions on PTCDA in the presence of lithium element using the density functional calculations (DFT) method.
