Carbon dioxide adsorption on doped boron nitride nanotubes (original) (raw)
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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.
2021
Based on density functional theory (DFT) and the semiempirical method PM7, we analyze the encapsulation process of polluting gases and/or their adsorption on different sites, viz., on the inner wall, the outer wall, and on the boron nitride (BN) nanotube ends, with chirality (7,7) armchair. DFT calculations are performed using the Perdew–Burke–Ernzerhof (PBE) functional and the M06-2X method through the 6-31G(d) divided valence orbitals as an atomic basis. Various geometrical configurations were optimized by minimizing the total energy for all analyzed systems, including the calculation of vibrational frequencies, which were assumed to be of a nonmagnetic nature, and where the total charge was kept neutral. Results are interpreted in terms of adsorption energy and electronic force, as well as on the analysis of quantum molecular descriptors for all systems considered. The study of six molecules, namely, CCl4, CS2, CO2, CH4, C4H10, and C6H12, in gas phase is addressed. Our results sh...
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.
E-Journal of Chemistry, 2011
The density functional theory (DFT) has been used to simultaneously investigate physic/chemi-sorption properties of oxygen on the (5, 5) boron nitride nanotube (BNNT). Geometry optimizations were carried out at B3LYP/6-31G*level of theory using gaussian 98 suites of program. physisorption of O2outside the BNNT with a vertical orientation to the tube axis above a boron atom is the most stable state of physisorption and its binding energy is -0.775 kcal/mol. In the chemisorption of O2molecule, the most stable state is above two adjacent B and N atoms of a hexagon with a B-N bond length of 2.503 Å and the binding energy of adsorbed oxygen atoms -14.389 kcal/mol. Based on these results, We also provide the effects of O2adsorption on the electronic properties of BNNTs.
The adsorption of sulfur dioxide and ozone molecules on boron nitride nanotubes: A DFT study
Journal of Water and Environmental Nanotechnology, 2019
Density functional theory calculations were carried out to investigate the adsorption behaviors and electronic structures of SO2 and O3 molecules on the pristine boron nitride nanotubes. The structural and electronic properties of the studied systems were investigated in view of the adsorption energies, band structures and molecular orbitals. Various adsorption positions of gas molecules on the boron nitride nanotubes were examined in detail. The band structure calculations indicate that the pristine BN nanotube works as a wide band gap semiconductor, and can be applied as an efficient candidate for SO2 and O3 sensing purposes. NBO analysis reveals that SO2 acts as a charge donor, whereas O3 molecule behaves as a charge acceptor from the BN nanotube. Molecular orbital calculations indicate that the LUMOs were dominant on the nanotube surface, whereas the electronic densities in the HOMOs were mainly distributed over the adsorbed SO2 and O3 molecules. Moreover, the charge density difference calculations indicate charge accumulation on the adsorbed gas molecule.
Physica Scripta, 2024
The adsorption properties of different Carbon allotropes (i.e., graphene, γ-graphyne, Mobius graphene, and R-graphyne) and their corresponding Boron (N) and Nitrogen (N) incorporated BCN nanostructures toward carbon monoxide (CO) gas are studied via density functional theory calculation. All the adsorbents demonstrated negative formation energies and real frequencies, i.e., can be synthesized and have dynamical stability. The adsorption energies have increased due to B and N incorporation, although still comparatively low for practical application. The highest adsorption energy with suitable recovery time is observed for the Mobius BCN structure, about −0.112 eV and 77.8 ps, respectively. Very nominal charge transfer is observed via Mulliken charge distribution and electrostatic potential map analysis. The changes in energy gap and electrical conductivity are observed due to CO adsorption.
Crystals, 2016
The adsorption of H 2 O, NH 3 and HCOOH as polar molecules and C 6 H 6 and CH 4 as non-polar ones on a series of zigzag (6,0) single-walled boron nitride nanotubes (BNNTs) both being defect-free (P_BNNT) and containing defects at the nanotube walls has been studied by means of B3LYP-D2* periodic calculations. We focused on defects derived from monovacancies of B (N-rich_BNNT) and N (B-rich_BNNT) atoms and also on Stone-Wales defects (SW_BNNT). The adsorption of polar molecules with defective BNNTs is generally based on dative interactions and H-bonding, and their adsorption energies strongly depend on the type of BNNT. N-rich_BNNT is the most reactive nanotube towards adsorption of polar molecules, as in all cases deprotonation of the polar molecules is spontaneously given upon adsorption. The strength in the adsorption energies is followed by B-rich_BNNT, SW_BNNT and P_BNNT. Adsorption of non-polar molecules is mainly dictated by dispersion interactions, and, accordingly, the adsorption energies are almost constant for a given molecule irrespective of the type of nanotube.
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.
Monatshefte für Chemie - Chemical Monthly, 2011
Density functional theory (DFT) calculations at the B3LYP/6-31G* level were performed to investigate the adsorbtion properties and quantum molecular descriptors of OCNadsorbed on the external surface of H-capped (6,0), (7,0), and (8,0) zigzag single-walled boron nitride nanotubes. We present the nature of the OCNinteraction in selected sites of the nanotubes. The chemical reactivity of these compounds was compared using DFT-based descriptors such as global softness, global electrophilicity, electronic chemical potential, global hardness, and electronegativity. Our results show that the pristine boron nitride nanotubes can be used as an OCNstorage medium as long as OCNis adsorbed on the exterior walls of the nanotubes because of the high binding energy. Binding energy corresponding to adsorption of OCNon the B site in the (6,0) single-walled boron nitride nanotube was calculated to be-312.3 kJ mol-1. The calculated binding energies for OCNin N-down orientation are higher than those in O-down orientation for all of the configurations. More efficient binding could not be achieved by increasing the nanotube diameter. Adsorption of OCNon the (6,0) zigzag boron nitride nanotube model increases the reactivity of the model.
Adsorption Science & Technology, 2013
Changes in the structural and electronic properties of chemically modified boron nitride nanotubes (BNNTs) using methanol and its derivatives including CH 3 CH 2 CH 2 OH , CH 3 CH 2 OH, (ph)CH 2 CH 2 OH, CH 2 COOH and (CN)CH 2 CH 2 OH were investigated using density functional theory calculations. The study results showed that molecules of methanol can be chemically adsorbed on top of a sidewall B atom with an adsorption energy of −0.67 eV, which is stronger than that of carbon nanotubes. When using different derivatives of methanol, the adsorption energies and charge transfer from the adsorbate to the BNNT depending on the electron-withdrawing or electrondonating capability of the subgroups within the derivatives. Subgroups with strong electron-withdrawing capability generally lead to transfer less charge and smaller adsorption energy. The calculated density of state shows that the electronic properties of the BNNT are only slightly changed by the chemical modification. However, preservation of the electronic properties of BNNTs coupled with the enhanced solubility suggests that chemical modification of BNNTs with either methanol or its derivatives may be an effective way for purification of the BNNTs.