Hydrogen adsorption on pillar[6]arene: A computational study

Петрушенко, И.К.; Tikhonov, N.I.; Petrushenko, Konstantin B.

doi:10.1016/j.physe.2021.114719

Cited by 19 publications

(4 citation statements)

References 66 publications

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“…The non-zero quadrupole moment of the CO 2 molecule promotes large E el magnitudes, whereas Li + shifts the electronic density of the CO 2 molecules, and, thereby, enhances the E ind term. At the same time, the small quantity of the neighbor molecules accounts for the small dispersion interactions; the similar situation was observed earlier for hydrogen adsorption in hollow pores [47] or Li + -decorated nanostructures [48][49][50]. A close analysis was carried out for the next four molecules adsorbed.…”

Section: Co 2 Adsorption On LI + @Coronene Complexessupporting

confidence: 61%

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

2021

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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.

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Section: Co 2 Adsorption On LI + @Coronene Complexessupporting

confidence: 61%

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

2021

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“…In many appreciative cases, 2 >0 < H show the existence of strong hydrogen bonding 37 , and the value of V(r)/G(r) < 1 is explicitly for a close shell interaction while for a shared shell interaction, V(r)/G(r) is denoted to be > 2 38 . This intense fact show that the studied engineered systems exhibited a close shell interaction.…”

Section: Resultsmentioning

confidence: 99%

Electrocatalytic activity of metal encapsulated, doped, and engineered fullerene-based nanostructured materials towards hydrogen evolution reaction

Louis

Ikenyirimba

Unimuke

et al. 2022

Sci Rep

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The utilization of nanostructured materials as efficient catalyst for several processes has increased tremendously, and carbon-based nanostructured materials encompassing fullerene and its derivatives have been observed to possess enhanced catalytic activity when engineered with doping or decorated with metals, thus making them one of the most promising nanocage catalyst for hydrogen evolution reaction (HER) during electro-catalysis. Prompted by these, and the reported electrochemical, electronic and stability advantage, an attempt is put forward herein to inspect the metal encapsulated, doped, and decorated dependent HER activity of C 24 engineered nanostructured materials as effective electro-catalyst for HER. Density functional theory (DFT) calculations have been utilized to evaluate the catalytic hydrogen evolution reaction activity of four proposed bare systems: fullerene (C 24 ), calcium encapsulated fullerene (Ca enc C 24 ), nickel-doped calcium encapsulated fullerene (Ni dop Ca enc C 24 ), and silver decorated nickel-doped calcium encapsulated (Ag dec Ni dop Ca enc C 24 ) engineered nanostructured materials at the TPSSh/GenECP/6-311+G(d,p)/LanL2DZ level of theory. The obtained results divulged that, a potential decrease in energy gap (E gap ) occurred in the bare systems, while a sparing increase was observed upon adsorption of hydrogen onto the surfaces, these surfaces where also observed to maintain the least E H–L gap while the Ag dec Ni dop Ca enc C 24 surface exhibited an increased electrocatalytic activity when compared to others. The results also showed that the electronic properties of the systems evinced a correspondent result with their electrochemical properties, the Ag-decorated surface also exhibited a proficient adsorption energy and Gibb’s free energy (ΔG H ) value. The engineered Ag-decorated and Ni-doped systems were found to possess both good surface stability and excellent electro-catalytic property for HER activities.

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“…Third, a computational study is highly recommended for proposing and investigating pillararene–calixarene hybrid macrocycle-based supramolecular materials, 101,102 such as the study of different behaviors of host–guest inclusions, as well as the competition and cooperation between the two hybrid macrocycles. 103…”

Section: Overview and Outlookmentioning

confidence: 99%

“…98,99 Future applications should be further explored based on functional architectures with covalent bonds, mechanical forces and supramolecular interactions. 100 Third, a computational study is highly recommended for proposing and investigating pillararene-calixarene hybrid macrocycle-based supramolecular materials, 101,102 such as the study of different behaviors of host-guest inclusions, as well as the competition and cooperation between the two hybrid macrocycles.…”

Section: Overview and Outlookmentioning

confidence: 99%