The adsorption of CO gas on the surface of boron nitride incorporating 2D carbon allotropes: a DFT analysis (original) (raw)
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Catalysis Today, 2011
First principle calculations for a hexagonal (graphene-like) boron nitride (g-BN) monolayer sheet in the presence of a boron-atom vacancy show promising properties for capture and activation of carbon dioxide. CO 2 is found to decompose to produce an oxygen molecule via an intermediate chemisorption state on the defect g-BN sheet. The three stationary states and two transition states in the reaction pathway are confirmed by minimum energy pathway search and frequency analysis. The values computed for the two energy barriers involved in this catalytic reaction after enthalpy correction indicate that the catalytic reaction should proceed readily at room temperature.
CO 2 adsorption on single-walled boron nitride nanotubes containing vacancy defects
RSC Adv., 2015
The adsorption of a CO 2 molecule on the vacancy defect type of armchair (5,5) and zigzag (10,0) singlewalled boron nitride nanotubes was studied based on Density Functional Theory (DFT). Vacancy defects were studied and the geometrical modifications implemented on the original hexagonal lattice yielded a considerable level of changes in the electronic properties. These changes are reflected in a greater level of CO 2 reactivity in relation to the adsorption over a pristine structure. For all types of studied CO 2 molecule interaction, we have found a chemical adsorption process based on binding energy. Furthermore, the CO 2 adsorption takes place on the top of the vacancy region. A decomposition state was observed when the CO 2 molecule interacted with the armchair nanotube with a vacancy on the nitrogen site. By comparing the values of the adsorption energies with those from other defect approaches present in the literature, we conclude that the proposed protocol presents a possible tool to develop stable and sensible carbon dioxide sensors. Fig. 2 Frontal and side views for the optimized geometries of the vacancy defect BNNTs. (a) BNNT(5,5)V B , (b) BNNT(5,5)V N , (c) BNNT(10,0)V B , (d) BNNT(10,0)V N . The blue atoms represent nitrogen and the pink atoms represent boron.
Adsorption of CO, CO2, NO and NO2 on Carbon Boron Nitride Hetero Junction: DFT Study
The adsorption of CO, CO2, NO and CO2 gas molecules on different diameters and chiralities of carbon nanotube-boron nitride nanotube (CNT-BNNT) heterojunctions is investigated, applying the density functional theory and using basis set 6 - 31 g (d,p). The energetic, electronic properties and surface reactivity have been discussed. We found that the best CNT-BNNT heterojunctions for adsorbing the CO, NO, CO2 and NO2 gas molecules is (5,0) CNT-BNNT heterojunction through forming C-N bonds with adsorption energy of -0.26, -0.41 eV, -0.33 and -0.63 eV, respectively. Also, the adsorption of CO, NO, CO2 and NO2 gas molecules on (5,5) and (6,6) CNT-BNNT heterojunctions does not affect the electronic character of the CNT-BNNT heterojunctions, however the adsorption of NO and NO2 gas molecules on (5,0) and (9,0)CNT-BNNT heterojunctions in case of forming C-B bonds increases the band gaps to 1.21 eV and 1.52 eV, respectively. In addition, it is reported that the values of dipole moment for armchair (5,5) and (6,6) CNT-BNNT heterojunctions are not affected by gas adsorption. Also, for the zig-zag (5,0) and (9,0) CNT-BNNT heterojunctions, the values of dipole moment increase through forming C-N bonds and decrease through forming C-B bonds. In addition, it is reported that the highest dipole moment is obtained for (9,0) CNT-BNNT heterojunctions. Therefore, the zig-zag CNT-BNNT heterojunctions can be selected as good candidate for gas sensors.
Adsorption of carbon dioxide and ammonia in transition metal–doped boron nitride nanotubes
Journal of Molecular Modeling, 2019
Density functional theory calculations were carried out to analyze the performance of single-walled boron nitride nanotubes (BNNT) doped with Ni, Pd, and Pt as a sensor of CO 2 and NH 3. Binding energies, equilibrium distances, charge transference, and molecular orbitals, as well as the density of states, are used to study the adsorption mechanism of the gas species on the surface of the nanotube. Our results suggest a considerable rise in the adsorption potential of BNNTs when the doping scheme is employed, as compared with adsorption in pristine nanotubes. Ni-doped nanotubes are observed to be the best candidates for adsorption of both carbon dioxide and ammonia.
International Journal of Computational Materials Science and Surface Engineering, 2021
The adsorption of various toxic gases (CO, 'H 2 S', 'PH 3 ', 'SO 2 ', and HCN) on a two-dimensional (2D) boron-carbon-nitride (BCN) sheet has been investigated using the first-principles calculation based on density functional theory (DFT). "The adsorption energy, Mulliken charge, density of states (DOS), and band structures have been studied". "It is observed from DOS and band structures that BCN is conductive". "The obtained adsorption energies reveal that BCN is sensitive toward the mentioned gas molecules".
Nanomaterials
Recent advances in experimental techniques allow for the fabrication of hybrid structures. Here, we study the electronic and molecular adsorption properties of the graphene (G)/hexagonal boron nitride (h-BN)-MXenes (Mo2C) hybrid nanosheets. We use first-principles calculations to explore the structure and electronic properties of the hybrid structures of G-2H-Mo2C and h-BN-2H-Mo2C with two different oxygen terminations of the Mo2C surface. The embedding of G or h-BN patches creates structural defects at the patch-Mo2C border and adds new states in the vicinity of the Fermi energy. Since this can be utilized for molecular adsorption and/or sensing, we investigate the ability of the G-M-O1 and BN-M-O1 hybrid structures to adsorb twelve molecules. Generally, the adsorption on the hybrid systems is significantly higher than on the pristine systems, except for N2 and H2, which are weakly adsorbed on all systems. We find that OH, NO, NO2, and SO2 are chemisorbed on the hybrid systems. COO...
DFT study of CO adsorption on nitrogen/boron doped-graphene for sensor applications
Journal of Molecular Modeling, 2019
We have performed a Density Functional study of the CO adsorption in B-doped, N-doped and BN-co-doped graphene considering a coronene based model in order to estimate the applications of this systems as CO-sensor. Different monosubstituted, disubstituted and trisubstituted alternatives of combining these two heteroatoms in a substitutional chemical doping and the influence of the relative positions of the heteroatoms are analyzed. In this study, the stability selectivity for CO adsorption and the change in the electric properties for the presence of this molecule, have been evaluated through the calculation of binding energy, CO-adsorption's energy and the gap HOMO-LUMO change due to CO adsorption. The results indicated that, even though all the configurations were stables and was confirmed a CO physical adsorption in all of them, the relative positions of Nitrogen and Boron gave different stabilities and different responses to the CO adsorption. Since monosubstituted Boron-coronene was the second in stability respect to pristine coronene, showed the highest CO adsorption energy and was also the second highest Δ(Δ HOMO-LUMO) value, this structure could be potentially a good CO-sensor.
Computational and Theoretical Chemistry, 2024
In the industry era, nanostructures-based gas sensors have been more striking for environmental monitoring. In this research, we investigated the properties and the adsorption ability of boron carbon nitride (BCN) and inplane graphene-boron nitride (G_BN) nanosheets for toxic (F 2 and O 3) gas molecules. The geometrical, electronic, and optical properties of the selected structures are analyzed using the density functional theory. The negative value of cohesive energy signifies that both BCN and G_BN are energetically stable. Both structures show strong attractive energy for the selected gas molecules with recovery times of 0.266 ps− 5.482 ns. A significant change decrease in the band gap of the adsorbents occurred after gas adsorption. All the adsorbents show a high absorption coefficient of over 10 4 cm − 1 in the visible wavelength range. A slight variation in the optical properties is observed after gas adsorption. Both the adsorbents demonstrate significant sensitivity toward F 2 and O 3 gases.
2014
The aim of this research is studying the effects of Ge-doped on CO adsorption on the outer and inner surfaces of (6, 0) zigzag model of boron nitride nanotube (BNNTs) by using DFT theory. For this purpose, eight models of CO adsorption on the surfaces of BNNTs are considered. At first step, all structures were optimized at B3LYP and 6-31G (d) standard base set and then the electronic structure, adsorption energy, HOMO LUMO orbitals, gap energy, quantum molecular descriptors, and NQR parameters were determined. The bond lengths neighborhood sites of Ge-doped of BNNTs at all models were increased and the bond angles decreased. The small adsorption energy value and large interaction distance show that the adsorption of CO on BNNTs is weakly physical adsorption due to weak Van der Waals interaction. Our calculated results show that the adsorption of CO on the surface of undoped models is more favorable than Ge-doped models. The NQR parameters of the first layer in all the models are lar...