TY - JOUR ID - 253069 TI - Theoretical study of some graphene-Like nanoparticles as the anodes in K−ion Batteries JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Mohammad Alipour, Fatehmeh AU - Babazadeh, Mirzaagha AU - Vessally, Esmail AU - Hosseinian, Akram AU - Delir Kheirollahi Nezhad, Parvaneh AD - Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran AD - Department of Chemistry, Payame Noor University, Tehran, Iran AD - School of Engineering Science,College of Engineering, University of Tehran, Tehran, Iran Y1 - 2023 PY - 2023 VL - 10 IS - 3 SP - 197 EP - 212 KW - DFT calculations KW - nanoparticles KW - sheet-Like nanoparticles KW - cell voltage DO - 10.22034/ijnc.2022.552410.1295 N2 - 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 M06−2X level of theory with the basis set 6−31+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. UR - https://www.ijnc.ir/article_253069.html L1 - https://www.ijnc.ir/article_253069_0156de81c8d697cac738e78213f52411.pdf ER -