Carbon Dioxide Molecules Research Articles

Differential and integral elastic cross sections for electrons and positrons collisions with carbon dioxide molecules

This study investigates the elastic scattering of electrons and positrons by carbon dioxide (CO2) molecules over a wide energy range from 1 eV to 1 KeV. We have computed differential and integral elastic cross-sections (DCS and ICS) using partial wave analysis and compared the theoretical results with available experimental data. Our findings show a strong correlation with experimental results, particularly at mid to high-energy ranges, validating the employed theoretical frameworks. Additionally, the Sherman function was examined to explore spin polarisation effects during scattering events. This research provides crucial insights for applications in atmospheric physics, materials science, and molecular scattering processes, demonstrating its direct relevance to real-world problems and paving the way for further investigation into particle-molecule interactions.

Dynamical channel coupling in strong-field ionization of CO2

We present a theoretical study employing the time-dependent density functional theory (TDDFT) to explore the effects of angle-resolved channel coupling in strong field ionization of carbon dioxide (CO2) molecules. Our results reveal significant angular sensitivity of both the channel-resolved ionization probabilities and the effects of laser-induced channel couplings. By applying a linearly polarized two-color field scheme, we demonstrate the ability to significantly modify the strength of the laser-induced coupling, evidenced by the changes in the population distributions among the ionic states induced by the strong-field ionization. Importantly, the two-color field optimally modulates the coupling strength at the alignment angle where ionization of the highest occupied molecular orbital (HOMO) electrons is most efficient. This optimization is attributed to the reduction of the electron shielding effect. Our research provides valuable insights into the coherent manipulation of electron distribution within the cation, paving the way for the precise control of ultrafast electron dynamics during strong-field ionization processes.

Carbon dioxide storage and separation using Ca-decorated C48B12 fullerene: A DFT study

This study examines the ability of Ca-decorated C48B12 fullerene (Ca/C48B12) to adsorb and store carbon dioxide (CO2) molecules through density functional theory calculations. The most stable structure of the Ca/C48B12 is achivedby placing a Ca atom on the center of each C4B2 ring. To address the issue of clustering, six Ca atoms were favourably decorated on the C48B12 fullerene. Additionally, up to five CO2 molecules can be adsorbed on each decorated Ca atom, with an average adsorption energy of −0.44 eV and a gravimetric density of 58 %. Furthermore, the Ca/C48B12 fullerene exhibits high selectivity in separating CO2 from natural gas mixtures containing CO2/H2, CO2/N2, and CO2/CH4. These findings suggest that Ca/C48B12 fullerene holds potential as an effective solution for CO2 storage and separation in real-world applications.

Regulating the interaction between Bi metal and Bi24O31Br10 nanosheets for efficient photoreduction of CO2

Artificial photosynthesis converting CO2 into valuable compounds has garnered significant interest. However, the insufficient surface activity sites, weak adsorption capacity of CO2 and poor electron-hole separation capability hinder CO2 photoreduction used for practical implementation. Herein, Bi nanoparticles/Bi24O31Br10 composite photocatalyst (Bi/BOB) was designed constructed through in-situ reduction of bismuth metal on the surface of ultra-thin Bi24O31Br10 nanosheets. Bi/BOB exhibits an excellent ability to reduce CO2 to CO. The CO2 reduction rate of the optimized Bi/BOB composite catalyst is 43.07 μmol·g−1·h−1, which is significantly superior to other reported bismuth-based photocatalysts. Experimental characterization and Theoretical simulation calculation reveal that the in-situ reduction of bismuth metal causes significant local lattice distortion and uneven charge distribution, thereby producing a strong interaction between Bi nanoparticles and BOB support. So, it enhances the adsorption and activation of carbon dioxide molecules and reduces the Gibbs free energy barrier during the catalytic reaction. Moreover, the strong interaction helps to enhance the separation of photogenerated charge carriers and stability of catalysts. This study offers research suggestions for the interaction between metal and support to enhance CO2 reduction.

Gas hydrate technological applications: From energy recovery to carbon capture and storage

Hydrates are crystalline structures that trap small gas molecules inside hydrogen-bonded water cages. These structures form at high pressure and low temperature. In recent years, there has been a growing interest in gas hydrates for technological applications, specifically in energy recovery, as well as carbon dioxide capture and storage. In the CO2/CH4 exchange using gas hydrates, researchers have reported a large amount of natural gas trapped in the form of gas hydrates under the ocean seafloor and permafrost regions. This large amount of natural gas trapped inside hydrate cages in oceanic and permafrost deposits has driven interest in the energy sector to investigate the possibility of safely harvesting gas hydrates as one of energy resources. However, there are still unanswered fundamental questions including the mechanism of natural gas recovery from gas hydrates. Another gas hydrate-based technology that has a growing interest is the use of gas hydrates for separation including carbon dioxide capture and storage. Carbon dioxide molecules have been shown to be preferentially trapped in the hydrate phase, demonstrating the possibility of the usage for carbon capture technology. Similarly, there are still underlying concerns of these applications, such as thermodynamics and stability of gas hydrates in porous materials, and the crystallization kinetics and mechanism of hydrate formation. This paper provides an overview of laboratory investigations conducted to understand the mechanism and evaluate the feasibility of energy recovery as well as discussion on recent advances in laboratory investigations on gas hydrate-based technology.

Structural stability and adsorption behaviour of CO2-loaded pure silica CHA and ITW zeolites upon compression

The present study investigates the structural stability and adsorption behavior of ultrahigh CO2-loaded pure-silica zeolites chabazite (CHA) and ITQ-12 (ITW) under high pressure conditions. To analyze these properties, we have utilized in situ synchrotron-based X-ray powder diffraction techniques. Lattice indexation provides information of the filling process and, through Rietveld refinements and Fourier recycling methods, we have been able to (i) determine the location and amount of guest carbon dioxide molecules within the cavities of pure-SiO2 CHA zeolite and (ii) tentatively determine that within the channels of the porous pure-SiO2 ITW framework. The filling of the zeolite pores with CO2 molecules was found to have a positive impact on the structural stability of both CHA and ITW under compression, which do not undergo pressure-induced amorphization up to 12.2 GPa and 15.9 GPa, respectively. Interestingly, low compressibility takes place in CHA zeolite below 4 GPa during CO2 loading and a second-order phase transition occurs in CO2-filled ITW zeolite at 2.1 GPa. These results highlight the influence of CO2 adsorption on the compressibility behavior of these zeolites. Overall, our study provides detailed insights into the structural behavior of CO2-loaded CHA and ITW under high pressure and allows comparison with other pure silica zeolites described in the literature.

Dynamic wetting of a CO2-H2O-montmorillonite system using molecular dynamics

Injecting carbon dioxide into shale reservoirs achieves geological carbon sequestration (GCS), effectively reducing atmospheric carbon dioxide levels. Rock wetting characterizes the strength of the interaction between fluids and rocks, thereby determining fluid distribution, which is crucial for GCS trapping efficiency. In this study, the dynamic wetting of H2O-montmorillonite and CO2-H2O-montmorillonite systems was studied using molecular dynamics (MD) simulations. Montmorillonites with different lattice substitution arrangements based on pyrophyllite are strongly water-wet, and a precursor film forms at the leading edge of the bulk water. Na+ controls precursor film formation, which is rapidly spreading forward at a constant speed along the lattice substitution site lines based on Na+ distribution. The lower the proportion of Al3+/Si4+ lattice substitution in the Si-O tetrahedral layer on the fluid side, the higher the degree of water-wetness. The competitive adsorption of carbon dioxide and water molecules reduces the degree of spreading, resulting in a decrease in the degree of water-wetness. However, compared to the H2O-montmorillonite system, the spreading behavior remained unchanged. High carbon dioxide pressure caused the wetting to change from strongly water-wet to weakly water-wet, however no wetting reversal was exhibited. The wetting changes were particularly prominent near the supercritical carbon dioxide pressure, with a limit of 18 MPa. For the first time, this study distinguished the dynamic behaviors of bulk water and precursor films, revealed the formation mechanism of precursor films, and revealed the control mechanism of carbon dioxide pressure on dynamic wetting from a molecular perspective. The quantitative relationship between the contact angle and flow velocity at different carbon dioxide pressures presented in this study could effectively guide the establishment of a fluid force equation for infiltrating flow, providing theoretical support for GCS numerical simulation research.

Interactive Effects of Carbon Dioxide Molecules, Demographic Changes on Financial Development in Sub-Saharan Africa

Interactive Effects of Carbon Dioxide Molecules, Demographic Changes on Financial Development in Sub-Saharan Africa

The adsorption of CO and CO2 gases on (6,4) and (7,7) AlN nanotubes for enhanced sensor applications: A DFT approach

We perform total energy and electronic structure calculations to analyse the adsorption of Carbon dioxide and Carbon monoxide molecules on Si-doped single-walled aluminium nitride nanotubes (AlNNTs) of (7,7) and (6,4) chirality using local density approximation (LDA) in the framework of density functional theory (DFT). The results reveal that doped Si-(7,7) AlNNT system show highest sensing potential of approximately 80% of gas adsorption for both CO2 and CO. However, Si-(6,4) indicates a recovery time of 1.68 sec, and 6-fold better compared with Si-(7,7). We find that pristine (6,4) adsorbs both gases with longer recovery times, making it unsuitable as gases sensor and suggest that strong bonding exist between them making it difficult to dissociate. These findings demonstrate potential application of Si-doped aluminium nitride nanotubes as highly effective sensor for detecting CO2 and CO greenhouse gases and paving the way for the development of advance sensing technologies at the nanoscale.

Computational modeling of CH4 and CO2 adsorption on monolayer graphenylene: Implications for optoelectronic properties and hydrogen production

Graphenylene (GP) is a two–dimensional carbon allotrope with a hexagonal lattice structure containing periodic pores. The unique arrangement of GP offers potential applications in electronics, optoelectronics, energy storage, and gas separation. Specifically, its advantageous electronic and optical properties, make it a promising candidate for hydrogen production and advanced electronic devices. In this study, we employ a computational chemistry–based modeling approach to investigate the adsorption mechanisms of CH4 and CO2 on monolayer GP, with a specific focus on their effects on optical adsorption and electrical transport properties at room temperature. To simulate the adsorption dynamics as closely as possible to experimental conditions, we utilize the self–consistent charge tight–binding density functional theory (SCC–DFTB). Through semi–classical molecular dynamics (MD) simulations, we observe the formation of H2 molecules from the dissociation of CH4 and the formation of CO + O species from carbon dioxide molecules. This provides insights into the adsorption and dispersion mechanisms of CH4 and CO2 on GP. Furthermore, we explore the impact of molecular adsorption on optical absorption properties. Our results demonstrate that CH4 and CH2 affects drastically the optical adsorption of GP, while CO2 does not significantly affect the optical properties of the two–dimensional material. To analyze electron transport, we employ the open–boundary non–equilibrium Green's function method. By studying the conductivity of GP and graphene under voltage bias up to 300 mV, we gain valuable insights into the electrical transport properties of GP under optical absorption conditions. The findings from our computational modeling approach might contribute to a deeper understanding of the potential applications of GP in hydrogen production and advanced electronic devices.

Efficient CO2 capture by non-aqueous imide/ethylene glycol solvent

Man-made CO2 emissions give rise to an important influence on climate and human survival, which has attracted widespread attention. Traditional absorbents such as aqueous amines used for CO2 capture often suffer from high regeneration energy and corrosiveness. In this regard, non-aqueous amine solutions have high energy-saving potential because organics have lower vaporization enthalpy and heat capacity than water. Herein, we explored the potential absorbent composed of ethylene glycol and imide-based bases to capture CO2. The CO2 uptake in imide-based ethylene glycol absorbent was studied, experimental results showed that succinimide/glycol-20 wt% have the highest CO2 solubility, and still maintains a high absorption capacity after 8 regeneration cycles. And the absorption mechanism has been confirmed the possible intermolecular hydrogen bonding and van der Waals forces between carbon dioxide and succinimide molecules through molecular simulation. The regeneration energy consumption is only 2.243 GJ/t CO2 through process simulation calculation, which is lower than the conventional absorbent, further indicating that the fabricated absorbent have exhibits the large potential to absorb CO2 from flue gas.

Molecular dynamics simulation of carbon dioxide flow in kaolinite pores

In order to estimate the effective storage capacity of carbon dioxide in geological storage, it makes great significance to understand the seepage mechanism of flowing carbon dioxide fluid and its influence on the occurrence state in micropore. In this paper, the molecular simulation method was used to obtain the optimal configuration of kaolinite micropore and carbon dioxide molecules. The molecular dynamics method was used to simulate the flow characteristics of carbon dioxide fluid in kaolinite pores in differential depth of burial under constant pressure drop. The results show that the adsorption capacity of carbon dioxide fluid on the wall of kaolinite decreases with the increase of burial depth, the fluid density in the center of the micropore increases with the increase of burial depth, the diffusion capacity of the fluid changes significantly when the burial depth is greater than 2 km; when a constant differential pressure is applied, the flow of carbon dioxide fluid in the pore conforms to the classical poiseulle flow, the diffusion ability of the fluid increases with the increase of burial depth, nearly doubling, and the slip length also increases with the increase of burial depth; the flow behavior significantly reduces the total amount of carbon dioxide in kaolinite micropore, where the density of the first adsorption layer near the wall decreases by at least 20%, and its effect on fluid is greater than that caused by the increase of burial depth. Therefore, when estimating the effective storage capacity of carbon dioxide in geological storage, the influence of pressure drop and burial depth on the total reduction of geological sequestration should be considered at the same time. The purpose is to provide more detailed theoretical basis for carbon dioxide geological sequestration.

Utilizing the Hartree-Fock Method to Analyze Carbon Dioxide Molecule

The determination of the ground state of the carbon dioxide molecule is conducted through matrix Hartree-Fock computations for a polyatomic molecule. Utilization of basis sets is implemented to achieve a precision that approaches the sub-μ Hartree of the CO<sub>2</sub> molecule for the energy levels. Utilizing a 28s14p14d14f atom-centered and a 24sl0plld bond-centered Gaussian basis set, the upper limit for the Hartree-Fock ground state energy of CO<sub>2</sub> at its practical picture has been calculated, yielding a value of -187.125408 Hartree. Utilizing our knowledge in diatomic molecules, we approximate the precision of this measurement to fall within 5-6 μ Hartree. The current computations offer a methodology to assess the precision of different basis sets frequently utilized in molecular self-consistent field investigations. These basis sets encompass STOJG, 4-31G, 6-31G, 6-31G(3d), 6-31IG, 6-311+G(3d0, D95, and D95V+(3d)), alongside cc-pVDZ, uug-cc-pVDZ, cc-pVTZ, and aug-cc-pVTZ, which have been proposed for the purpose of investigating electron correlation. We have recently performed calculations on the CO1 ground state at the nuclear geomevy employed in the presenl work using the basis sets proposed by Dunning and co-workers and designated cc-pVQZ. aupcc-pVQZ, cc-pVSZ and nupcc-pVSZ. The estimated basis set truncation emrs for these sets are 0.00371, 0.003 19, 0.00047 and 0.00039 Hartree respectively.

A machine learning based prediction of reaction parameters on reaction kinetics for treatment of industrial wastewater

Industrial wastewater is a major cause of pollution of surface water bodies since it is often discharged into these water bodies without adequate treatment. Past attempts at treating industrial wastewater have led to the emergence of multiple approaches for the removal of impurities. These include conventional techniques like biological, physical, and chemical techniques, and recently advanced oxidation processes that have, under certain specific conditions, produced desired results through decomposing contaminating organic compounds into water, carbon dioxide, or less harmful molecules. This study examines the removal of phenol in industrial wastewater using a Photo-Fenton reagent on account of its cost-effectiveness and the possibility of rapid results. The effectiveness of the removal of contaminants was assessed based on the rate of reaction (k1). Data collected through laboratory experiments was then put through various Machine Learning classifiers including Neural Network, CHAID, Generalized Linear Model, Linear Classifier, and Random Trees using IBM SPSS Modeler and models trained. An accuracy of 97.2 % was observed for the Deep Neural Network. Further, it is observed that for a specific level of impurities in industrial water, the pH of solution, intensity of light, and amount of Hydrogen Peroxide (H2O2) are the most important factors in predicting the rate of reaction with concentration of [Fe3+] ions and catalyst TiO2 playing smaller roles.

Rapid conversion of carbon dioxide into titanium carbide by atmospheric microwave plasma

The accelerating climate warming requires fast methods to reduce atmospheric carbon dioxide levels. Here, we converted carbon dioxide into titanium carbide using four magnetrons which were sequentially operated to emit microwave on titanium swarf. Carbon dioxide molecules dissociated in the plasma to react with ionized titanium atoms to form a stable titanium carbide product, using a microwave frequency is 2.3 gigahertz and 800 watts electrical power for each magnetron. Results show a reduction of carbon dioxide concentration from 2000 to 385 ppm within 30 s. Titanium carbide could be further functionalized as a three-dimensional printed gas sensor.

Molecular Dynamic Simulation Study on Replacement of Methane Hydrates with Carbon Dioxide Under Different Temperatures, Pressures, and Concentrations of Ethylene Glycol.

In order to alleviate the world energy resources crisis, the research and development of natural gas hydrates has a very important economic value and strategic significance. The CH4-CO2 replacement method can not only achieve geological storage of carbon dioxide but also more effectively mine natural gas hydrates. Based on molecular dynamics theory and the properties of natural gas hydrates, this paper delves into the replacement of methane hydrate with carbon dioxide under different temperatures, pressures, and concentrations of ethylene glycol (EG). We established a CO2-Hydrate model and three CO2/EG-Hydrate models with different concentrations of EG, and we simulated the radial distribution function (RDF), mean square displacement (MSD), and relative density distribution of each particle in the system in different conditions. The higher the temperature, the more unstable the methane hydrates are, and the methane hydrates are more prone to decomposition. Compared with 280 and 290 K, the temperature of 270 K is more favorable for carbon dioxide molecules to enter the hydrate layer and form carbon dioxide hydrates. The changes in pressure have little impact on the decomposition of methane hydrates, the rupture of water cages of methane hydrates, and the number of carbon dioxide molecules entering the hydrate layer under temperatures of 280 K and pressures of 1, 4, and 7 MPa. But overall, a pressure of 1 MPa is more conducive for carbon dioxide molecules to enter the hydrate layer and form carbon dioxide hydrates. Adding EG to CO2 molecules can inhibit the decomposition of methane hydrates. However, the higher the concentration of EG, the faster the decomposition of methane hydrates. The degree of fracture of the water cages in methane hydrates is greater under pure CO2 conditions. Adding EG to CO2 molecules is more conducive for CO2 molecules to enter the hydrate layer and form carbon dioxide hydrates. This review is of great significance to improve the mining efficiency and CO2 storage efficiency of the replacement of natural gas hydrates with CO2.

The study of multilayer graphene membrane performance in O2 purification process: Molecular dynamics simulation

We use molecular dynamics (MD) method to describe the atomic behavior of Graphene nanostructure for Oxygen molecules (O2) separation from Carbon dioxide (CO2) molecules. Technically, for the simulation of graphene-based membrane and O2-CO2 gas mixture, we used Tersoff and DREIDING force fields, respectively. The result of equilibrium process of these structures indicated the good stability of them. Physically, this behavior arises from the appropriate MD simulation settings. Furthermore, to describe the purification performance of graphene-based membrane, we report some physical parameters such as purification value, impurity rate, and permeability of membrane after atomic filtering process. Numerically, by defined membranes optimization, the purification value of them reach to 97.31%. Also, by using these atomic structures the CO2 impurity which passed from graphene-based membrane reach to zero value.

Carbon Dioxide Pressure and Catalyst Quantity Dependencies in Artificial Photosynthesis of Hydrocarbon Chains on Nanostructured Co/CoO Surfaces.

In this study, we investigated the influence of pressure and the quantity of Co/CoO catalyst on an artificial photosynthesis process that converts CO2 and H2O into hydrocarbons (CnH2n+2, where n ≤ 18). The adsorption of CO2 and H2O on Co/CoO surfaces proved to be pivotal in this photo-catalytic reaction. Photoexcited carbon dioxide and water molecules ((CO2)* and (H2O)*) generated by illuminating the catalyst surface led to the formation of alkene hydrocarbon molecules with carbon numbers following an approximate Poisson distribution. The optimal pressure was found to be 0.40 MPa. Pressure less than 0.40 MPa resulted in low CO2 adsorption, impeding excitation for photosynthesis. At greater pressure, oil/wax accumulation on Co/CoO surfaces hindered CO2 adsorption, limiting further photosynthesis reactions. The average number of carbon atoms in the hydrocarbons and hydrocarbon yield were correlated. The amount of Co/CoO was also found to affect the hydrocarbon yield. Our study contributes to the understanding of Co/CoO-catalyzed photosynthesis and suggests that an open-flow system could potentially enhance the productivity of long-chain hydrocarbons.

Consecutive Reduction of Five Carbon Dioxide Molecules by Gas-Phase Niobium Carbide Cluster Anions Nb3C4-: Unusual Mechanism for Enhanced Reactivity by the Carbon Ligands.

Studying the cleavage of the C═O bond during CO2 activation at room temperature is highly significant for comprehending the CO2 conversion processes. Herein, mass spectrometry experiments and density functional theory calculations indicate that the niobium carbide anions Nb3C4- can continuously convert five CO2 molecules to CO under thermal collision conditions, while the other clusters with less carbon ligands Nb3C1-3- reduce fewer CO2 molecules. Size-dependent reactivity of Nb3C1-4- cluster anions toward CO2 is observed. Interestingly, the carbon atoms in Nb3C4- not only act as highly active adsorption sites for CO2 but also serve as electron donors to reduce CO2. The stored electrons are released through a carbon-carbon coupling process. Our findings on the role of carbon ligands in enhancing transition metal carbide reactivity can offer new insights for designing active sites on catalysts with both high activity and selectivity.

Influence of varying carbon oxides concentrations on the selectivity of an electrical sensor utilizing graphene nanoribbons

We have considered a graphene nano ribbon-based two probe-device working on the principle of alteration of current-voltage (I–V) characteristic, upon interactions of its channel material with the adsorbed gas molecules. The analysis of sensing parameters alongside the electron transport mechanism was carried out by using density functional theory (DFT) formulated on the Hohenberg-Kohen paradigm in conjunction with the non-equilibrium green functions (NEGF) method. Electronic transport through similar work reported earlier reveals that the combination of these two techniques coordinates extremely well and yields convincing electronic results. The nanoribbon-based sensing device was employed to evaluate its capability to detect Carbon dioxide (CO2) and Carbon monoxide (CO) molecules. Analysis of the computed result reveals significant modifications in the electronic property of the device upon adsorption of carbon dioxide and carbon monoxide entities on the channel surface. One such significant and dramatic change in the characteristic that we observed is the nature of the channel that transforms from metallic to semi-metallic. Another observed change is the signal amplification capability relative to the pristine device. The signal gets amplified on increasing number of molecular entities from one to six.The transformation in sensor performance is additionally supported by examining variations in multiple parameters, including adsorption energy, charge transfer, differential resistance, and the figure of merit, also known as the peak-to-valley ratio (PVR). The investigation unveiled that the currently designed zigzag graphene nanoribbon (ZGNR) model exhibits high sensitivity to both CO2 and CO gases. This phenomenon is substantiated by the elevated adsorption energy, increased charge transfer, elevated peak-to-valley ratio (PVR), and heightened sensor response. The substantial sensor response, registering at a magnitude of 8.3, underscores the efficacy of the current system in detecting both low and high concentrations of CO and CO2 molecules. The current study emphasizes the notion that understanding the electronic and transport behaviour of zigzag graphene nanoribbons (ZGNR) and analogous materials could offer valuable insights for addressing the threat of environmental pollution.