Possibility of C38 and Si19Ge19 Nanocages in Anode of Metal Ion Batteries: Computational Examination

Abstract

In this study, the potential of C38 and Si19Ge19 as anode electrodes of Li-ion, Na-ion and K-ion batteries via density functional theory was investigated. Obtained results showed that Si19Ge19 as anode electrode in metal-ion batteries has higher potential than C38 ca 0.18 V. Calculated results illustrated that K-ion battery has higher cell voltage and higher performance than Li-ion and Na-ion batteries ca 0.15 and 0.31 V, respectively. Results showed that halogen adoption increased the cell voltage of studied metal-ion batteries ca 1.5-2.2 V. Results show that, Vcell values of studied metal-ion batteries in water are higher than gas phase ca 0.46 V. Finally it can be concluded that F-doped Si18Ge19 as anode electrode in K-ion battery has the highest performance and it can be proposed as novel metal-ion batteries with high performance.

Eccentricity-Based Topological Invariants of First Type of Dominating David-Derived Networks

“…There are numerous topological indices for a connected graph that may be used to investigate chemical compounds. This hypothesis has had a profound influence on the advancement of chemical research by few references [6,7]. If p, q belongs to Vð ĜÞ, the distance dðp, qÞ between p and q is equal to the length of any shortest path in Ĝ linking p and q. Eccentricity is defined mathematically as the greatest distance between p ∈ Ĝ and any vertex q ∈ Ĝ [8].…”

Topological Descriptor of 2-Dimensional Silicon Carbons and Their Applications

“…In 1988, it was accounted for that few hundred specialists worked in delivering around 500 research articles every year exploring various properties of chemical structures including two-volume of meticulous contents by Gutman in [2]. More applications of this interested branch of science particularly discussing topological indices are available in [3,4,5,6,7,8,9].…”

“…Thus, to explore these properties by use of mathematical tools, in terms of combinatorics and topology, play a significant rule in applied research. It is worth mentioning here that the mathematical chemistry obtains considerable contributions from the field of chemical graph theory [6,7]. There are many invariants of chemical graph theory namely, indices or descriptors, which are used in other sciences notably in pharmaceutical and chemical way [8,9].…”

Topological Properties of Crystallographic Structure of Molecules

“…It examines the quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR), which are utilized to predict the bioactivity and physicochemical properties of chemical compounds [4]. The field of chemical graph theory has attained much attention and consideration among researchers [5,6].…”