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صفحه اصلی
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بیست و نهمین کنفرانس شیمی آلی ایران
Structural and electrochemical properties study of the 2,6-dicyano1,4,5,8-Naphthalenetetracarboxylic diimide (NTCDI(CN)2) molecule and its dimers for the use in lithium-ion batteries using density functional theory (DFT) calculations
نویسندگان :
Zahraa Najem Al Sudani ( University of Qom, Qom ) , َAlireza Abbasi ( دانشگاه قم )
کلید واژه ها :
Li ion battery،DFT،Functionalization
چکیده مقاله :
Utilizing density functional theory calculations, an investigation was carried out into the structure and electrical attributes of (NTCDI(CN)2) and its corresponding polymers. Additionally, their interaction with lithium atoms was explored in the context of potential application in lithium-ion batteries. By analyzing quantum chemical parameters and computed thermodynamic data, it was determined that functionalization presents a viable approach for enhancing the characteristics of the foundational organic molecules for the use in Li-ion batteries (LIBs). Consequently, the observed voltage potential, initially measured at 1.7 volts for NTCDI-Li, is improved to 3.0 volts for NTCDI(CN)2-Li
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