Substituent Effects of Anhydride Groups on the Nanographene Derivatives as theDesigned Novel Batteries Using Density Functional Theory

  • سال انتشار: 1402
  • محل انتشار: اولین کنفرانس بین المللی علم و فناوری خوارزمی
  • کد COI اختصاصی: KHWARIZ01_065
  • زبان مقاله: انگلیسی
  • تعداد مشاهده: 126
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نویسندگان

Maryam Koohi

Department of chemistry, Technical and Vocational University (TVU), Tehran, Iran.

چکیده

These days, very sophisticated computers are able to precisely describe the physicochemical propertiesof nanostructures. In this research substituent effects of one to six anhydride groups have been probed on thenanographene derivatives (I – VI) as the designed new batteries using DFT. The spectral features of thescrutinized systems including IR, Raman, the electronic analysis including FMO, UV–Vis, NBO, MEP, DOS, and thereactivity indexes including nucleophilicity, electrophilicity, chemical potential have been investigated, too. Ingoing from I to VI species, the HOMO-LUMO gap energy is decreased from ۵.۲ to ۴.۳ eV, because of the intermolecular O—O bonding formation in the surrounding eight-membered rings. The resulted calculations clearlyare established a novel Na+ ion insertion model that differs significantly from other mechanisms for organicstructures and supports a Na+ ion insertion capacity several times more than any previously reported. Thepresence of higher anhydride groups on C۶ rings of nanographene, plays a crucial role in this reaction. To thisend, these identifications are waiting to applying the anhydride derivatives of the nanographene in the designednovel Na—batteries for experimental testing and verification

کلیدواژه ها

Sodium Ions; Nanographene; Anhydride

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