Theoretical Investigation of Carbon Dioxide Adsorption on Li+-Decorated Nanoflakes

Abstract

Recently, the capture of carbon dioxide, the primary greenhouse gas, has attracted particular interest from researchers worldwide. In the present work, several theoretical methods have been used to study adsorption of CO2 molecules on Li+-decorated coronene (Li+@coronene). It has been established that Li+ can be strongly anchored on coronene, and then a physical adsorption of CO2 will occur in the vicinity of this cation. Moreover, such a decoration has substantially improved interaction energy (Eint) between CO2 molecules and the adsorbent. One to twelve CO2 molecules per one Li+ have been considered, and their Eint values are in the range from −5.55 to −16.87 kcal/mol. Symmetry-adapted perturbation theory (SAPT0) calculations have shown that, depending on the quantity of adsorbed CO2 molecules, different energy components act as the main reason for attraction. AIMD simulations allow estimating gravimetric densities (GD, wt.%) at various temperatures, and the maximal GDs have been calculated to be 9.3, 6.0, and 4.9% at T = 77, 300, and 400 K, respectively. Besides this, AIMD calculations validate stability of Li+@coronene complexes during simulation time at the maximum CO2 loading. Bader’s atoms-in-molecules (QTAIM) and independent gradient model (IGM) techniques have been implemented to unveil the features of interactions between CO2 and Li+@coronene. These methods have proved that there exists a non-covalent bonding between the cation center and CO2. We suppose that findings, derived in this theoretical work, may also benefit the design of novel nanosystems for gas storage and delivery.

A computational investigation on the adsorption behavior of bromoacetone on B 36 borophene nanosheet

“…DFT methods help analyze the electronic structure of both the adsorbate and adsorbent molecules, as well as their interactions (interaction between adsorbate-adsorbent) at an atomic level [29][30][31]. Meanwhile, ab-initio Molecular Dynamics (MD) simulations provide a comprehensive examination of the dynamic behavior of these complexes (adsorbate-adsorbent) over time and at different temperatures [32][33][34][35].…”

C-57 nanotube: electronic, optical, and mechanical properties by DFT calculations

“…Because of large storage capacity, carbon nano structures are dominantly suitable and practical as anode materials of lithium-ion batteries [9][10][11]. By calculating the number and adsorption energy of the added Li or Na atoms, the adsorption potential and storage capacity of C-57 nanotube can then be evaluated.…”