CO2 activation on transition metal decorated graphene quantum dots: An insight from first principles

Ghosh, Kingkar; Mridha, Niranjan Kumar; Khan, Abdul Ashik; Baildya, Nabajyoti; Tk, Dutta; Biswas, Kinkar; Ghosh, Narendra Nath

doi:10.1016/j.physe.2021.114993

Cited by 9 publications

(7 citation statements)

References 44 publications

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“…This distance is typical for physisorption, but such a low Eint value is not generally sufficient for CO2 storage. The transition metal (TM) adatoms doping increases the Eint values for CO2@TM@GQD adsorption [24] [24]. However, in the last case, the CO2 molecule undergoes dissociation, and it seems that a chemical bond between the adsorbate and the adsorbent occurs.…”

Section: Co 2 Adsorption On LI + @Coronene Complexesmentioning

confidence: 99%

“…It has been established elsewhere that the optimized distances (d) between CO 2 and a pentagraphene nanosheet are in the range of 3.064-3.212 Å [40]. Very recently, the d value between the CO 2 molecule and the graphene quantum dot (GQD) has been assessed to be 3.615 Å, and E int for CO 2 adsorption on GQD has been calculated to be −0.39 kcal/mol [24]. This distance is typical for physisorption, but such a low E int value is not generally sufficient for CO 2 storage.…”

Section: Co 2 Adsorption On LI + @Coronene Complexesmentioning

confidence: 99%

“…This distance is typical for physisorption, but such a low E int value is not generally sufficient for CO 2 storage. The transition metal (TM) adatoms doping increases the E int values for CO 2 @TM@GQD adsorption [24]. Thus, for example, Co decoration helps one to reach E int of ~−17.30 kcal/mol (d = 2.300 Å), Cr decoration increases E int up to ~−27.67 kcal/mol (d = 1.562 Å), whereas Ti-decorated GQD demonstrates very high E int values of ~−46 kcal/mol (d = 1.633 Å) [24].…”

Section: Co 2 Adsorption On LI + @Coronene Complexesmentioning

confidence: 99%

“…The transition metal (TM) adatoms doping increases the E int values for CO 2 @TM@GQD adsorption [24]. Thus, for example, Co decoration helps one to reach E int of ~−17.30 kcal/mol (d = 2.300 Å), Cr decoration increases E int up to ~−27.67 kcal/mol (d = 1.562 Å), whereas Ti-decorated GQD demonstrates very high E int values of ~−46 kcal/mol (d = 1.633 Å) [24]. However, in the last case, the CO 2 molecule undergoes dissociation, and it seems that a chemical bond between the adsorbate and the adsorbent occurs.…”

Section: Co 2 Adsorption On LI + @Coronene Complexesmentioning

confidence: 99%

“…The weight percent (wt.%) ratio for the gas uptake can be sufficiently increased by constructing three-dimensional (3D) graphene-based architectures [22,23]. Another technique for the increase in the gas capture is the graphene decoration with atoms or cations of alkali, alkali-earth, and transition metals [24][25][26][27][28]. It is essential to note the successful implementation of the last two methods leads to construction of Li-decorated pillared graphene frameworks with H 2 uptake of 20.68 wt.% [29].…”

Section: Introductionmentioning

confidence: 99%

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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 Complexesmentioning

confidence: 99%

Section: Co 2 Adsorption On LI + @Coronene Complexesmentioning

confidence: 99%

“…This distance is typical for physisorption, but such a low E int value is not generally sufficient for CO 2 storage. The transition metal (TM) adatoms doping increases the E int values for CO 2 @TM@GQD adsorption [24]. Thus, for example, Co decoration helps one to reach E int of ~−17.30 kcal/mol (d = 2.300 Å), Cr decoration increases E int up to ~−27.67 kcal/mol (d = 1.562 Å), whereas Ti-decorated GQD demonstrates very high E int values of ~−46 kcal/mol (d = 1.633 Å) [24].…”

Section: Co 2 Adsorption On LI + @Coronene Complexesmentioning

confidence: 99%

Section: Co 2 Adsorption On LI + @Coronene Complexesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

2021

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Prediction of M₃B₄‐type MBenes as Promising Catalysts for CO₂ Capture and Reduction

Li,

Zhang,

Gao

et al. 2024

ChemPhysChem

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The rational design of novel catalysts with high activity and selectivity for carbon dioxide reduction reaction (CO2RR) is highly desired. In this work, we have extensive investigations on the properties of two‐dimensional transition metal borides (MBenes) to achieve efficient CO2 capture and reduction through first‐principles calculations. The results show that all the investigated M3B4‐type MBene exhibit remarkable CO2 capture and activation abilities, which proved to be derived from the lone pair of electrons on the MBene surface. Then, we emphasize that the investigated MBenes can further selectively reduce activated CO2 to CH4. Moreover, a new linear scaling relationship of the adsorption energies of potential‐determining intermediates (*OCH2O and *HOCH2O) versus ΔG(*OCHO) has been established, where the CO2RR limiting potentials on MBenes are determined by the different fitting slopes of ΔG(*OCH2O) and ΔG(*HOCHO), allowing significantly lower limiting potentials to be achieved compared to transition metals. Especially, two promising CO2RR catalysts (Mo3B4 and Cr3B4 MBene) exist quite low limiting potentials of ‐0.48 V and ‐0.66 V, as well as competitive selectivity concerning hydrogen evolution reactions have been identified. Our research results make future advances in CO2 capture by MBenes easier and exploit the applications of Mo3B4 and Cr3B4 MBenes as novel CO2RR catalysts.

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A new amino functionalized thio-modified β-cyclodextrin based ligand and its Fe(III) complex with physico‑chemical and antibacterial activity: an integrated experimental and computational investigation

Gurung,

Das,

Pradhan

et al. 2024

J Incl Phenom Macrocycl Chem

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CO2 activation on transition metal decorated graphene quantum dots: An insight from first principles

Cited by 9 publications

References 44 publications

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

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

Prediction of M₃B₄‐type MBenes as Promising Catalysts for CO₂ Capture and Reduction

A new amino functionalized thio-modified β-cyclodextrin based ligand and its Fe(III) complex with physico‑chemical and antibacterial activity: an integrated experimental and computational investigation

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CO2 activation on transition metal decorated graphene quantum dots: An insight from first principles

Cited by 9 publications

References 44 publications

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

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

Prediction of M3B4‐type MBenes as Promising Catalysts for CO2 Capture and Reduction

A new amino functionalized thio-modified β-cyclodextrin based ligand and its Fe(III) complex with physico‑chemical and antibacterial activity: an integrated experimental and computational investigation

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Prediction of M₃B₄‐type MBenes as Promising Catalysts for CO₂ Capture and Reduction