Abstract
Complexes of Li, Na, and Mg with graphene, silicene, phosphorene nanoflakes (NFs), and their 2D allotropies have been studied at dispersion corrected TPSS/def-TZVP level of theory. The energy partition analysis of the complexes revealed that for most of the complexes exchange and correlation energies represent dominant contributions to the binding with strong charge transfer from the metal atom to a NF. The exceptions are Mg complexes of graphene and phosphorene NFs where binding is due to dispersion and correlation terms. This difference is also reflected in large Mg-NF distances suggesting weak intermolecular interactions in these complexes. The calculated activation energies for metal hopping are easily achievable at room temperatures for carbon and silicon allotropies. However, they are significantly higher for phosphorus allotropies reaching almost 18kcal/mol. Generally, activation energies for hopping increase with binding energies for graphene, silicene, and phosphorene NFs. This trend does not observe however for graphene, silicene, and phosphorene 2D allotropies.
Highlights
2D materials have become a mainstream in materials chemistry, only after graphene discovery in 2004, [1] the first 2D material, molybdenum disulfide was obtained and studied, back to 1986.[2] 2D materials fill the gap between 1D and 3D materials possessing valuable properties for applications especially in micro- and optoelectronics.[3]
In almost all cases the metal atom is in the center and slightly above the polygon
For Li and Na there is a clear correlation of shortest distances with both valence radii of metal atoms and these of NF atoms
Summary
2D materials have become a mainstream in materials chemistry, only after graphene discovery in 2004, [1] the first 2D material, molybdenum disulfide was obtained and studied, back to 1986.[2] 2D materials fill the gap between 1D and 3D materials possessing valuable properties for applications especially in micro- and optoelectronics.[3]. It has been found that haeckelites have much higher affinity to Li atoms than graphene which make them promising anode materials for Li-ion batteries.[13] Li-ion [14] batteries have second highest possible theoretical energy densities after proton batteries, lithium is expensive and chemically very active. On the other hand is much more accessible than Li, it more environmentally stable and offers higher energy density than Na. Haeckelites, including new inorganic systems are potentially interesting anode materials for Li-ion, Na-ion and Mg-ion batteries, the understanding of the interaction nature between 2D systems and metal atoms is of great importance. The mobility of metal atoms along 2D surfaces has been explored
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