Theoretical study of some graphene-Like nanoparticles as the anodes in K−ion Batteries
- سال انتشار: 1402
- محل انتشار: فصلنامه شیمی نوین، دوره: 10، شماره: 3
- کد COI اختصاصی: JR_IJNC-10-3_006
- زبان مقاله: انگلیسی
- تعداد مشاهده: 177
نویسندگان
Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran
Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran
Department of Chemistry, Payame Noor University, Tehran, Iran
School of Engineering Science,College of Engineering, University of Tehran, Tehran, Iran
Parvaneh Delir Kheirollahi Nezhad
Department of Chemistry, Payame Noor University, Tehran, Iran
چکیده
AbstractIn this research, density functional theory (DFT) calculations were carried out for investigating the adsorption of the K atom and ion on the surface of three sheet-like nanoparticles, namely nanosheet, corannulene (CRN) and sumanene (SMN). Density of states (DOS) diagrams, geometry optimizations and total energies were all studied using the M۰۶−۲X level of theory with the basis set ۶−۳۱+G (d, p). The Ead for SMN-i was found to be more negative, which increased in the following order: SMN-i > nano-sheet > CRN-i > CRN > SMN. The main goal of this work was to compute the cell voltage (Vcell) for K−ion batteries (KIBs). Here, the Vcell for SMN was the highest value, which increased in the following order: SMN > CRN > nano-sheet > SMN-i > CRN-i. The current study provided a theoretical description and promising candidate of the above mentioned nano-structures as anode materials in KIBs ion batteries.کلیدواژه ها
DFT calculations, nanoparticles, sheet-Like nanoparticles, cell voltageاطلاعات بیشتر در مورد COI
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