Fatehmeh Mohammad Alipour - Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran
Mirzaagha Babazadeh - Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran
Esmail Vessally - Department of Chemistry, Payame Noor University, Tehran, Iran
Akram Hosseinian - School of Engineering Science,College of Engineering, University of Tehran, Tehran, Iran
Parvaneh Delir Kheirollahi Nezhad - Department of Chemistry, Payame Noor University, Tehran, Iran

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.

DFT calculations, nanoparticles, sheet-Like nanoparticles, cell voltage