Carbon Monoxide Molecules Research Articles

The influence of impurity silicon on the adsorption of beryllium cluster toward carbon monoxide molecule

The influence of impurity silicon on the adsorption of beryllium cluster toward carbon monoxide molecule

Experimental and Theoretical Study on Surface Reactivity and CO Generation Mechanism of Bituminous Coal during Room-Temperature Oxidation.

To investigate the evolution of the microscopic chemical structure during the oxidation of bituminous coal at room temperature (25 °C) and infer the formation mechanism of carbon monoxide (CO), a self-designed closed-system coal oxidation experimental setup was employed to measure the CO generation from three bituminous coal samples [Duanwang (DW), Linsheng (LS), and Kunning (KN)]. 13C nuclear magnetic resonance and X-ray photoelectron spectroscopy were used to determine the structures and contents of different carbon atoms and surface elemental compositions and chemical states of the coal samples. Molecular models were constructed on the basis of the experimental data, and reactive force field pyrolysis simulation was used to trace the carbon atoms in the generated CO molecules. In combination with the results of interactive Mantel correlation analysis on the Fourier transform infrared experimental data of coal samples oxidized at room temperature for 0, 12, 24, 36, 48, and 60 h, the main functional groups, structures, and evolution of coal involved in CO formation during normal temperature oxidation were determined. The constructed molecular formulas for the coal samples were C154H122O28N2S for DW, C145H114O16N2S2 for LS, and C155H92O16N2S for KN. The formation of CO was related to the transformation of carbonyl (C═O), phenolic hydroxyl (-OH), ether (C-O-C), aromatic, and aliphatic structures in the coal.

Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM.

We have studied the conversion of two molecules of carbon monoxide to ethylene catalyzed by nitrogenase. We start from a recent crystal structure showing the binding of two carbon monoxide molecules to nitrogenase and employ the combined quantum mechanics and molecular mechanics approach. Our results indicate that the reaction is possible only if S2B dissociates as H2S (i.e., the charge of the FeMo cluster remains the same as in the E0 state, indicating that the Fe ions are formally reduced two steps when CO binds). Eight electrons and protons are needed for the reaction, and our mechanism suggests that the first four bind alternatively to the two carbon atoms. The C-C bond formation takes place already after the first protonation (in the E3 state). The next two protons bind to the same O atom, which then dissociates as water. In the same state (E8), the second C-O bond is cleaved, forming the ethylene product. The last two electrons and protons are used to form a water molecule that can be exchanged by S2B or by two CO molecules to start a new reaction cycle.

Artificial Graphene Nanoribbons with Tailored Topological States

Low-dimensional materials functioning at the nanoscale are a critical component for a variety of current and future technologies. From the optimization of light harvesting solar technologies to novel electronic and magnetic device architectures, key physical phenomena are occurring at the nanometer and atomic length-scales and predominately at interfaces. In this presentation, I will discuss low-dimensional material research occurring in the Quantum and Energy Materials (QEM) group at the Center for Nanoscale Materials. Specifically, the synthesis of artificial graphene nanoribbons by positioning carbon monoxide molecules on a copper surface to confine its surface state electrons into artificial atoms positioned to emulate the low-energy electronic structure of graphene derivatives. We demonstrate that the dimensionality of artificial graphene can be reduced to one dimension with proper “edge” passivation, with the emergence of an effectively-gapped one-dimensional nanoribbon structure. Remarkably, these one-dimensional structures show evidence of topological effects analogous to graphene nanoribbons. Guided by first-principles calculations, we spatially explore robust, zero-dimensional topological states by altering the topological invariants of quasi-one-dimensional artificial graphene nanostructures. The robustness and flexibility of our platform allows us to toggle the topological invariants between trivial and non-trivial on the same nanostructure. Our atomic synthesis gives access to nanoribbon geometries beyond the current reach of synthetic chemistry, and thus provides an ideal platform for the design and study of novel topological and quantum states of matter. Figure 1

Limits of the harmonic approach for the Morse potential

This paper presents the solution of the Morse potential via the Variational Method using a trial eigenfunction based on the harmonic oscillator and without variational parameters. The first fundamental state and the first nine excited states for the diatomic molecules of hydrogen, lithium hydride, sodium hydride, oxygen, carbon monoxide and silicon monoxide are calculated. The results obtained by the variational method are compared with the values obtained by the exact solution of the same potential in order to establish a percentage error for each energy level of the molecules analyzed and to verify up to which level the chosen trial eigenfunction describes the original system well. That shows that the approximation of the trial eigenfunction is reasonable for the first excited states. From the fourth or fifth excited state, depending on the molecule, the discrepancy no longer reasonable.

Metal factories in the early Universe

ABSTRACT We have estimated the mass of metals in the molecular gas in 13 dusty star-forming galaxies at $z \sim 4$ in which the gas, based on previous observations, lies in a cold rotating disc. We estimated the metal masses using either the submillimetre line or continuum emission from three tracers of the overall metal content – carbon atoms, carbon monoxide molecules, and dust grains – using the first simultaneous calibration of all three tracers. We obtain very similar mass estimates from the different tracers, which are similar to the entire metal content of a present-day massive early-type galaxy. We used the dynamical masses of these galaxies to estimate an upper limit on the mass of the molecular gas in each galaxy, allowing us to estimate a lower limit on the metal abundance of the gas, finding values for many of the galaxies well above the solar value. We show that the high metal masses and metal abundances are what is expected shortly after the formation of a galaxy for a top-heavy IMF. We suggest a scenario for galaxy evolution in which massive galaxies reach a high metal abundance during their formation phase, which is then gradually reduced by dry mergers with lower mass galaxies. We show that the metals in the outflows from high-redshift dusty star-forming galaxies can quantitatively explain the long-standing puzzle that such a large fraction of the metals in galaxy clusters ($\simeq$0.75) is in the intracluster gas rather than in the galaxies themselves.

Toxic gas removal using transition metal-decorated Cyclo[18]carbon: A first principles prevision

Carbon monoxide (CO), nitric oxide (NO), and ammonia (NH3) are highly toxic gases that are hazardous to human health and the environment. This study dives into the examination of interaction mechanism between transition metal-decorated Cyclo[18]carbon or C18TM (TM = Ni, Pd, Pt) nanoclusters and aforementioned gas molecules. The analysis of structural, electronic, topological, spectroscopic, and sensing properties, uncovers significant findings. The computed adsorption energies exhibit highly negative values. Notably, a substantial sensing response is observed, particularly in the context of NO adsorption over C18Ni and CO adsorption over C18Pd nanoclusters. Employing the Quantum Theory of Atoms in Molecules (QTAIM), we discern the strength of each interaction. Raman spectra analyses provide additional details regarding the vibrational aspects of these interactions. Our Non-Covalent Interaction (NCI) study effectively elucidates the mechanisms underlying van der Waals interactions. Evidently, the longer recovery times observed in our calculations, owing to the highly negative adsorption energies with −2.31 eV being the most negative value for CO molecule over C18Pt nanocluster and −1.09 eV value for NO over C18Pd being the least, suggest that C18TM nanoclusters are better suited for gas removal applications rather than rapid-response sensors.

LHHW/RSM reaction rate modeling for Co-Mn/SiO2 nanocatalyst in Fishcher-Tropsch synthesis

This study aims to assess the kinetics of Fischer–Tropsch (FT) reaction over the cobalt-manganese nanoparticles supported by silica oxide. Nanoparticles were synthesized by the thermal decomposition method using "[Co(NH3)4CO3]MnO4" complex and characterized by XRD, TEM, and BET techniques. The kinetics of the process were evaluated using a combination of Langmuir–Hinshelwood-Hougen-Watson (LHHW) and response surface methodology. Correlation factors of 0.9902 and 0.962 were obtained for the response surface method (RSM) and LHHW, respectively. The two methods were in good agreement, and the results showed that the rate-determining step was the reaction of the adsorbed methylene with the adsorbed hydrogen atom, and only carbon monoxide molecules were the most active species on the catalyst surface. A temperature of 502.53 K and a CO partial pressure of 2.76 bar are proposed as the optimal conditions by RSM analysis. The activation energy of CO consumption reaction was estimated to be 61.06 kJ/mol.

Microscopic Mechanism for Further NO Heterogeneous Reduction by Potassium-Doped Biochar: A DFT Study.

Biomass reburning is an efficient and low-cost way to control nitric oxide (NO), and the abundant potassium (K) element in biomass affects the heterogeneous reaction between NO and biochar. Due to the incomplete simulation of the NO heterogeneous reduction reaction pathway at the molecular level and the unclear catalytic effect of K element in biochar, further research is needed on the possible next reaction and the influencing mechanism of the element. After the products of the existing reaction pathways are referenced, two reasonably simplified biochar structural models are selected as the basic reactants to study the microscopic mechanism for further NO heterogeneous reduction on the biochar surface before and after doping with the K atom based on density functional theory. In studying the two further NO heterogeneous reduction reaction pathways, we find that the carbon monoxide (CO) molecule fragment protrudes from the surface of biochar models with the desorption of N2 at the TS4 transition state, and the two edge types of biochar product models obtained by simulation calculation are Klein edge and ac56 edge observed in the experiment. In studying the catalytic effect of potassium in biochar, we find that the presence of K increases the heat release of adsorption of NO molecules, reduces the energy barrier of the rate-determining step in the nitrogen (N2) generation and desorption process (by 50.88 and 69.97%), and hinders the CO molecule from desorbing from the biochar model surface. Thermodynamic and kinetic analyses also confirm its influence. The study proves that the heterogeneous reduction reaction of four NO molecules on the surface of biochar completes the whole reaction process and provides a basic theoretical basis for the emission of nitrogen oxides (NOx) during biomass reburning.

CO and O2 Interaction with Kinked Pt Surfaces.

We investigate the chemical interaction of carbon monoxide (CO) and oxygen (O2) with kink atoms on steps of platinum crystal surfaces using a specially designed Pt curved sample. We aim at describing the fundamental stages of the CO oxidation reaction, i.e., CO-covered/poisoned stage and O-covered/active stage, at the poorly known kinked Pt facets by probing CO uptake/saturation and O2 saturation, respectively. Based on the systematic analysis that the curved surface allows, and using high-resolution X-ray photoemission, a diversity of terrace and step/kink species are straightforwardly identified and accurately quantified, defining a smooth structural and chemical variation across different crystal planes. In the CO-saturated case, we observe a preferential adsorption at step edges, where the CO coverage reaches a CO molecule per step Pt atom, significantly higher than their close-packed analogous steps with straight terrace termination. For the O-saturated surface, a significantly higher O coverage is observed in kinked planes compared to the Pt(111) surface. While the strong adsorption of CO at the kinked edges points toward a higher ignition temperature of the CO oxidation at kinks as compared to terraces, the large O coverage at steps may lead to an increased reactivity of kinked surfaces during the active stage of the CO oxidation.

Molecular and single-atom catalysts based on earth-abundant transition metals for the electroreduction of CO2 to C1

The electrochemical reduction of carbon dioxide driven by renewable energy sources represents a crucial pathway for CO2 conversion and utilization, offering a viable approach for achieving sustainable carbon neutralization. Recent advancements in the design and comprehension of catalytic materials and electrolyte systems have steadily enhanced the performance of CO2 electroreduction (CO2ERR). Among the promising materials for CO2 electroreduction, transition metals, such as manganese, nickel, iron, and cobalt, have gained prominence due to their availability in contrast to expensive noble metals. This review delves into the more recent advances on the utilization of molecular catalysts and single-atom catalysts (SACs) for the conversion of CO2 into carbon monoxide and other C1 molecules. The utilization of catalysts based on organometallic molecular complexes has demonstrated notable efficiency. This approach enables the fine-tuning of the electrical and coordination characteristics of the metal center, thereby enhancing metal utilization, reducing poisoning events, and allowing for selectivity control. While much of the research has traditionally focused on homogeneous CO2 electroreduction, recent years have seen increasing attention towards the heterogenization of molecular catalysts. The main organometallic complexes presented in this review are cobalt and iron porphyrin, cobalt phtalocyanine and manganese bipyridine, anchored on carbon-based electrodes. Moreover, single-atom catalysts have emerged as promising candidates for driving CO2ERR, due to their exceptional performance. Among these catalysts, the single-atom Metal-Nitrogen-Carbon (M-N-C) structure stands out as particularly promising. Additionally, the incorporation of nitrogen, sulfur, and oxygen to dope the carbon support can ensure a uniform distribution of the atomic metal within the catalyst. Here, iron, cobalt and nickel SACs are outlined, presenting diverse support materials and operating conditions. Both SACs and molecular catalysts have demonstrated commendable Faradaic efficiencies, indicating their capability to convert CO2 into CO with a high degree of selectivity. These findings suggest that SACs, with their single-atom configurations, and molecular catalysts, with their tailored molecular structures, offer viable and comparable routes for advancing the CO2ERR.

Development of photoactivatable CO-releasing tricarbonylrhenium(I) complexes and their integration into cellulose nanocrystals in view of antibacterial activity

Infections caused by antibiotic-resistant bacteria represent a major public health problem, and efforts continue to be made to seek new ways of addressing this issue. Photoactivatable carbon monoxide (CO)-releasing molecules (photoCORMs) could be an alternative solution to conventional antibiotics, but their mechanism of action is complex and still badly known. In the present work, a tricarbonylrhenium(I) complex (Re-Phe(TPP)) was developed, as well as a more hydrophobic analogue substituted by an adamantyl moiety (Re-Ada(TPP)). When irradiated in the near UV, these molecules generate rapidly one molecule of CO, as well as small amounts of singlet oxygen (1O2). Their decarbonylated photoproducts D-Re-Phe(TPP) and D-Re-Ada(TPP) generate only 1O2, on a prolonged period of time. All these complexes were immobilized on a biocompatible cellulose nanocrystal (CNC) matrix, so that only the diffusive species (CO and 1O2) may be the active ones. Finally, the bactericidal activity of all these systems was evaluated on two bacteria strains, causative of the main wound infections. No compound was active against Pseudomonas aeruginosa. Free Re-Phe(TPP) appeared to be a very good antibacterial agent in the dark against Staphylococcus aureus, although the same molecule adsorbed on the CNC material was ineffective, so that its activity was mainly attributed to direct biological effect. The adamantyl derivative Re-Ada(TPP) was more active in the presence of light than in the dark, possibly due to the contribution of CO and 1O2. In contrast, the decarbonylated photoproduct D-Re-Phe(TPP) only showed moderate activity, suggesting that the production of 1O2 is not enough to induce a significant bactericidal effect. This work allows to identify the limits of Re(I) photoCORMs and corresponding nanomaterials, which are still little used in the fight against bacteria, and it provides good indications on how to improve their design.

Isolated Ni sites anchored on zeolites for direct synthesis of acetic acid from methane oxidative carbonylation

Direct conversion of methane to acetic acid with high activity and selectivity over non-noble metal-based catalysts under mild reaction conditions remains a grand challenge. Specifically, 1.2Ni-ZSM-5 with 88.9 % isolated Ni sites achieved a high acetic acid yield of 2920 μmol/gcat. and a remarkable selectivity up to 82.3 % from methane oxidative carbonylation. Combined with high angle annular dark field scanning transmission electron microscopy, X-ray photoelectron spectroscopy, and X-ray absorption spectroscopy analyses, it was revealed that the isolated Ni species with Ni-O6 moieties anchored in the micropores of ZSM-5 were suggested to be the active sites. The isotopic labeling experiments and monitoring of reaction intermediates demonstrated that CH3COOH was formed via the direct coupling of methyl radicals and carbon monoxide molecules. This work suggests that the well-designed Ni sites can promote the transformation of CH4 to C2+ oxygenates instead of traditional C1 oxygenates as main products.

Computational screening of silver-based single-atom alloys catalysts for CO2 reduction.

Electrocatalytically reducing CO2 into value-added products is a challenging but promising process. Catalysts have been proposed to reduce the potential necessary for the reaction to occur, among which single-atom alloys (SAAs) are particularly promising. Here, we employ density functional theory calculations and the computational electrode model to predict whether silver-based SAAs have the potential to be effective electrocatalysts to convert CO2 into C1 products. We take into account surface defects by using the Ag(211) surface as a model. We also verify whether the proposed materials are prone to OH poisoning or enhance the competing hydrogen evolution reaction. Our calculations predict that these materials show weak mixing between the host and the dopant, characterized by a sharp peak in the density of states near the Fermi energy, except when copper (also a coinage metal) is used as the dopant. This affects the adsorption energy of the different intermediate molecules, yielding different reaction profiles for each substrate. As non-doped silver, copper-doped SAA tends to spontaneously desorb carbon monoxide (CO) instead of proceeding with its reduction. Other elements of the fourth period (Fe, Co, and Ni) tend to bind to the CO molecule but do not favor more reduced products. These metals also tend to enhance the hydrogen evolution reaction. On the contrary, we show that the Ir and Rh dopants have significant potential as electrocatalysts, which favors the reduction of CO over its desorption while also suppressing the hydrogen evolution reaction at potentials lower than those required by copper. They have also been shown to not be prone to poisoning by OH radicals.

Near-infrared light triggered upconversion nanocomposites with multifunction of enhanced antimicrobial photodynamic therapy and gas therapy for inflammation regulation

Antibacterial photodynamic therapy (aPDT) is highly effective in killing bacteria, while the problem of hypoxia and limited light penetration in deep tissue has not been properly solved. In addition, few aPDT works take into account the regulation of inflammation, which is an important regulatory process after antimicrobial therapy and the final purpose of treatment. In this work, to address the above isssues, we have designed a multi-functional composite UCNPs-Ce6-Mn(CO)5Br@Silane (referred to as UCM@Si), which consists of several key components: Up-conversion nanoparticles (UCNPs: NaErF4:Tm3+@NaYF4:Yb3+), Chlorin e6 (Ce6) and Manganese pentacarbonyl bromide (Mn(CO)5Br). When exposed to near-infrared (NIR) light (980 nm), the UCNPs can emit strong red light at 655 nm which further trigger the aPDT of Ce6. The generated reactive oxygen (ROS) subsequently break the metal carbonyl bond of Mn(CO)5Br, leading to the production of carbon monoxide (CO) molecules as well as manganese ions (Mn2+), which further decomposes hydrogen peroxide (H2O2) in the microenvironment to oxygen (O2). Therefore, this simple nanocomposite not only provides substantial self-oxygen replenishment for enhanced aPDT, but also facilitates effective inflammation regulation via CO across a wide range of deep infections. This approach leverages the unique properties of these materials to combat bacterial infections by simultaneously killing bacteria, regulating inflammation, and enhancing the oxygen levels in the affected microenvironment. This O2 and CO gas based aPDT treatment system offers a promising approach to comprehensively address microbial-induced infectious diseases, particularly deep infections, holding the potential clinical applications.

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.

Significance of Porous Graphene for Gas Sensing and Charge Storage Applications

In recent, the air pollution problem has become more serious issue due to pernicious effects on human health. One of the most harmful pollutants, carbon monoxide (CO) has been adsorbed on the graphene for gas-sensing applications. In order to overcome these challenges, the proposed work demonstrates the impact of different numbers of CO molecules adsorption for different widths of graphene. The analysis suggests that the tetralayer demonstrates ∼69.2% better strength in adsorption than monolayer graphene for multiple pollutants, and is also found to be suitable for band-gap-related applications. Moreover, graphene has been studied as an electrode material due to its high surface area and good conductivity. The higher conductivity of porous graphene results in higher charge storage capability due to more conducting channels that play a major role in calculating the parasitic values. For more conducting channels, it is observed that the percentage change in quantum resistance and inductance are reduced by 21.62% and 26.67%, respectively for 10 atoms w.r.t. 8 atoms wide porous graphene. The quantum capacitance is increased by 11.5% for 10 atoms w.r.t. 8 atoms wide porous graphene that results in improved charge storage capability of graphene.

The Intermittency of Turbulence in Magneto-Hydrodynamical Simulations and in the Cosmos

Turbulent dissipation is a central issue in the star and galaxy formation process. Its fundamental property of space–time intermittency, well characterised in incompressible laboratory experiments, remains elusive in cosmic turbulence. Progress requires the combination of state-of-the-art modelling, numerical simulations and observations. The power of such a combination is illustrated here, where the statistical method intended to locate the extrema of velocity shears in a turbulent field, which are the signposts of intense dissipation extrema, is applied to numerical simulations of compressible magneto-hydrodynamical (MHD) turbulence dedicated to dissipation scales and to observations of a turbulent molecular cloud. We demonstrate that increments of several observables computed at the smallest lags can detect coherent structures of intense dissipation. We apply this statistical method to the observations of a turbulent molecular cloud close to the Sun in our galaxy and disclose a remarkable structure of extremely large velocity shear. At the location of the largest velocity shear, this structure is found to foster 10× more carbon monoxide molecules than standard diffuse molecular gas, an enrichment supported by models of non-equilibrium warm chemistry triggered by turbulent dissipation. In our simulations, we also compute structure functions of various synthetic observables and show that they verify Extended Self-Similarity. This allows us to compute their intermittency exponents, and we show how they constrain some properties of the underlying three-dimensional turbulence. The power of the combination of modelling and observations is also illustrated by the observations of the CH+ cation that provide unique quantitative information on the kinetic energy trail in the massive, multi-phase and turbulent circum-galactic medium of a galaxy group at redshift z=2.8.

Constraining the H2 column densities in the diffuse interstellar medium using dust extinction and H I data

Context. Carbon monoxide (CO) is a poor tracer of H2 in the diffuse interstellar medium (ISM), where most of the carbon is not incorporated into CO molecules, unlike the situation at higher extinctions. Aims. We present a novel, indirect method for constraining H2 column densities (NH2) without employing CO observations. We show that previously recognized nonlinearities in the relation between the extinction, AV (H2), derived from dust emission and the H I column density (NH I) are due to the presence of molecular gas. Methods. We employed archival (NH2) data, obtained from the UV spectra of stars, and calculated AV(H2) toward these sight lines using 3D extinction maps. The following relation fits the data: log NH2 = 1.38742 (log AV(H2))3 − 0.05359 (log AV(H2))2 + 0.25722 log AV(H2) + 20.67191. This relation is useful for constraining NH2 in the diffuse ISM as it requires only NH I and dust extinction data, which are both easily accessible. In 95% of the cases, the estimates produced by the fitted equation have deviations of less than a factor of 3.5. We constructed a NH2 map of our Galaxy and compared it to the CO integrated intensity (WCO) distribution. Results. We find that the average ratio (XCO) between NH2 and WCO is approximately equal to 2 × 1020 cm−2 (K km s−1 )−1, consistent with previous estimates. However, we find that the XCO factor varies by orders of magnitude on arcminute scales between the outer and the central portions of molecular clouds. For regions with NH2 ≳ 1020 cm−2, we estimate that the average H2 fractional abundance, fH2 = 2 NH2/(2NH2 + NH I), is 0.25. Multiple (distinct) largely atomic clouds are likely found along high-extinction sightlines (AV ≥ 1 mag), hence limiting fH2 in these directions. Conclusions. More than 50% of the lines of sight with NH2 ≥ 1020 cm−2 are untraceable by CO with a J = 1−0 sensitivity limit WCO = 1 K km s−1.

Exploring Carbon Monoxide and Carbon Dioxide Adsorption on (5,5) Aluminum Nitride Nanotubes for Enhanced Sensor Applications: A DFT Study

This study examined the sensitivity of single-walled (5,5) aluminium nitride nanotubes ((5,5) AlNNTs) to carbon monoxide (CO) and carbon dioxide (CO2) gas molecules by performing DFT calculations using a hybrid functional, specifically, B3LYP (Becke’s three-parameter, Lee-Yang-Parr) exchange-correlation functional at a 6–31G* basis set. This research investigates the adsorption behavior of CO2 and CO molecules on pristine and silicon-doped aluminum nitride nanotubes (AlNNTs) and examines their implications for sensor applications. The study assesses each system’s adsorption energy, sensing potential, and recovery time to gain insights into their binding strength and practical viability. For CO2 adsorption on (5,5) AlNNT, significant adsorption energy of −24.36 kcal/mol was observed, indicating a strong binding to the nanotube surface, with a sensing potential of 8.95%. However, the slow recovery time of approximately 4.964 days may limit its real-time application. Si-(5,5) AlNNT exhibited a CO2 adsorption energy of −19.69 kcal/mol, a sensing potential of 5.40%, and a relatively short recovery time of approximately 2.978 min, making it a promising candidate for CO2 sensing. CO adsorption on (5,5) AlNNT showed an adsorption energy of −25.20 kcal/mol, a sensing potential of 9.095%, but a longer recovery time of approximately 20.130 days. Si-(5,5) AlNNT displayed a high CO adsorption energy of −20.78 kcal/mol, a sensing potential of 4.29%, and a recovery time of approximately 18.320 min. These findings provide insights into the adsorption characteristics of carbon molecules on AlNNTs, highlighting their potential for CO2 and CO sensing applications.