Nitrogen Molecules Research Articles

Features of the Reaction of <i>Ortho</i>-Carboranyl Lithium with 3,6-Bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)-1,2,4,5-tetrazine

The action of in situ generated ortho-carboranyl lithium on 3,6-bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazine leads to the formation of bis(ortho-carboranyl)diformylhydrazide as a product of the opening of the 1,2,4,5-tetrazine ring with the release of a nitrogen molecule, while the expected products of ipso-substitution of the pyrazole fragment were not detected. The structure of the obtained symmetrical bis(ortho-carboranyl)diformylhydrazide was established based on NMR spectroscopy, mass spectrometry and single crystal X-ray structural analysis.

Overtone Excitation of Nitrogen Molecules via Stimulated Raman Pumping.

Nitrogen bond activation is a pivotal process in chemistry, with bond excitation being fundamental to understanding the underlying mechanisms, making the preparation of molecules in specific quantum states crucial. Here we report the first overtone excitation of the N2 molecule from X1Σg+(v = 0, j = 0, 1, and 2) to X1Σg+(v = 2, j = 0, 1, 2, and 3) using the stimulated Raman pumping (SRP) method in a pulsed molecular beam. N2 was detected using 2+1 resonance-enhanced multiphoton ionization through the a″1Σg+ state. An excitation efficiency of 4% was achieved within the excitation region in which the SRP laser intensity was saturated, indicating the low cross-sectional nature of the process. The SRP detuning spectra for different branches were measured, and the excited N2 [X1Σg+(v = 2)] was further used to access various vibrational states of a″1Σg+, enabling the determination of its vibrational constants. This research opens up new opportunities for studying the specific high vibrational excitation of nitrogen in reactions and scattering experiments and contributes additional precise spectral data for the N2 molecule.

Transport properties of high Mach number hypersonic air plasmas

Abstract The collisional and transport properties of hypersonic plasmas have been simulated by an air plasma chemistry model, which includes collisions with electrons, ions and neutral species, elastic scattering, vibrational relaxation and a transport model. Species and thermal fluxes at the surface of the vehicle have been investigated as a function of post-shock gas temperature and species sticking coefficient for a fixed altitude of 50 km. At temperatures below about 5,000 K, the leading species are vibrationally excited nitrogen molecules, while at higher temperatures the molecular nitrogen and atomic oxygen dominate. Large fluxes of oxygen atoms have been observed in the simulations, on the order of 10^20 cm^-2s^ -1, which may lead to high rates of surface oxidation. Another subject of this study is temperature equilibration. For electrons, equilibration takes tens of microseconds, while the vibrational temperature equilibration time vary widely; from a few microseconds to hundreds of microseconds, depending on the gas temperature. Finally, the adiabatic parameter  was calculated for post-shock gas temperatures 5,000 K and 10,000 K and total gas density 1.2×10^17 cm^(-3). For post-shock gas temperature 5,000 K, only a slight reduction of gamma from the ideal gas value of ~1.4 is observed, while for 10,000 K it drops to ~1.26, which has a considerable impact on plasma properties. It was further established that the vibrational kinetics plays a leading role. While a single excited vibrational level of the N2 molecule captures the salient properties of the plasma, a detailed vibration kinetics is required for high-fidelity simulations.

Self-activated epitaxial growth of ScN films from molecular nitrogen at low temperatures

Unlike naturally occurring oxide crystals such as ruby and gemstones, there are no naturally occurring nitride crystals because the triple bond of the nitrogen molecule is one of the strongest bonds in nature. Here, we report that when the transition metal scandium is subjected to molecular nitrogen, it self-catalyzes to break the nitrogen triple bond to form highly crystalline layers of ScN, a semiconductor. This reaction proceeds even at room temperature. Self-activated ScN films have a twin cubic crystal structure, atomic layering, and electronic and optical properties comparable to plasma-based methods. We extend our research to showcase Sc’s scavenging effect and demonstrate self-activated ScN growth under various growth conditions and on technologically significant substrates, such as 6H–SiC, AlN, and GaN. Ab initio calculations elucidate an energetically efficient pathway for the self-activated growth of crystalline ScN films from molecular N2. The findings open a new pathway to ultralow-energy synthesis of crystalline nitride semiconductor layers and beyond.

O2/N2 separation via delocalization of the magnetic moment in the TM-CNT nano-magnets array under external magnetic field gradient: A molecular dynamic simulation study

This work presents the design of a new membrane including an array of nano-magnets (magnetic CNTs) as an alternative candidate for efficient O2/N2 separation by using the molecular dynamics (MD) technique. The behavior of the magnetic CNTs is based on the delocalized magnetic moments of transition metal elements which embedded within the CNTs. Hence, the magnetic membrane technology is employed together with the magnetic separation technology for O2/N2 separation; Different responses of paramagnetic oxygen and diamagnetic nitrogen molecules under an applied magnetic field gradient are the basis of the performance of this system. Permeability and selectivity of the membrane are investigated through the involvement of magnetic dipole–dipole and pare-particle Lennard-Jones (L-J) interactions in a constant gas pressure difference on the sides of the membrane. The effects of the multilayering and other design parameters (interlayer distance d, interablock spacing ℓ, slit size s) on the separation performance of MCNTM are investigated. It was found that the separation performance is sensitive to variations in d, ℓ, and s. Furthermore, the influence of the strong or weak magnetic gradient rate and also the temperature are evaluated numerically. Finally, this work provides computational evidence that the magnetic multilayer MCNTM can be used as a high-performance O2/N2 separator, as well as, an oxygen buffer or a temporary storage system at room temperature and 77 K.

Adsorption and evolution of N2 molecules over ZnO monolayer: a combined DFT and kinetic Monte-Carlo insight

A large surface area, wide band gap, and unique bonding property between Zn and O atoms make the hexagonal ZnO monolayer attractive as a gas sensor. In the present work, the adsorption and evolution of nitrogen (N2) molecules over a ZnO monolayer have been studied using two different theoretical methods: van der Waals density functional theory (vdW-DFT) and kinetic Monte-Carlo (kMC) simulation. The adsorption and diffusion (hopping over the surface) energy of a N2 gas molecule has been calculated considering the different sites over the ZnO substrate using the revPBE-vdW functional. Bader charge, electron localization function analysis, density of states and band structure plotting have been used to understand the adsorption mechanism. Lateral repulsive interaction between two N2 molecules limits the maximum packing number of gas molecules within one hexagonal ring. The output of the vdW-DFT calculation has been fed to the kMC code to predict the rate of adsorption, desorption, and diffusion, along with the overall surface coverage at different temperatures and pressures. Finally, the change in the N2 adsorption energy has been predicted with the increase of the ZnO layer number.

Simultaneous Probing of Electron Density and Temperature Dynamics Inside Air Plasma with Intense Terahertz Pulses

AbstractAir plasma induced by ultrafast laser pulses is an extraordinary source of electromagnetic waves, emitting microwave, terahertz (THz) radiation, and cavityless lasing in the near‐infrared and visible ranges. The temporal dynamics of the electron density have been revealed by optical pump‐probe techniques, while the evolution of the electron temperature remains elusive due to a lack of suitable methods. Here, it is demonstrated that the intense THz‐field‐enhanced fluorescence emission from the excited molecules of nitrogen is a novel tool that allows to explore the complex dynamics of the plasma density and electron temperature simultaneously. Two relaxation times of electrons in air plasma are observed and interpreted as a competition between the excitation of a triplet state by laser or THz‐field‐heated electrons and the dissociative recombination of nitrogen molecular ions. Based on the theoretical simulations, the tens of picoseconds relaxation process is attributed to the ultrafast temperature decrease, while the longer relaxation in the range of hundreds of picoseconds is ascribed to the decay of electron density. The temporal relaxation of both the electron density and temperature revealed by applying an intense THz field provides further insights into the laser‐air plasma interaction and will benefit the engineering of this exceptional source.

Engaging the Concepts of Bimetallicity and Mechanical Strain for N2 Activation: A Computational Exploration.

N2 activation is a vital step in the process toward NH3 production. NH3 synthesis has been considered a crucial process for the production of value-added chemicals and/or hydrogen carriers over recent years. In this work, density functional theory (ab initio) calculations are implemented for a thorough screening of bimetallic alloy surfaces using Fe, Ru, and Mo as the matrix (host) metals and Ag, Au, Co, Cu, Fe, Mo, Ni, Pd, Pt, Rh, and Rh as heterometals toward exploring the N2 catalytic activation (electronic and chemical characteristics); the monometallic surfaces are used for critical comparison in terms of their N2 activation behavior. In particular, adsorption geometries/energetics, density of states (DOS), and charge transfer are discussed. From the N2 activation on the surfaces, we could precisely capture the transition state of the N2 dissociation reaction/step. The effect of the metal alloying (geometrical and electronic factors) as well as the effect of applied mechanical strain, as a tuning factor of alloying, are both studied and thoroughly discussed. DOS studies revealed that the d-band center moved toward the negative direction for all late-TM-based alloys, thereby allowing the nitrogen molecule to adsorb weakly as compared to the early-TM surface alloys. In terms of the mechanical strain, for most of the alloy surfaces studied, apart from the Mo/Fe(110) one, the N2 binding energy varies as a linear function of the applied strain. The mechanical effect trend is in agreement with the charge transfer descending order followed: Fe/Mo(110) > Rh/Mo(110) > Au/Mo(110) > Pt/Mo(110) > Ni/Mo(110) > Ru/Mo(110) > Cu/Mo(110) > Ag/Mo(110) > Pd/Mo(110) > Au/Mo(110), pointing out that Fe-functionalized Mo(110) surface presents the highest charge transfer of -2.14 |e| to the N2 molecule. This study aspires to provide navigation criteria through the abundant design criteria of N2 activation catalysts.

Research on preparation and microscopic mechanism of heat-insulating & flame-retardant EP/PI composite aerogel

Polyimide aerogels, with their lightweight, thermal insulation, and flame-retardant properties, have found extensive applications in aerospace, military, and other fields. However, their use in the building insulation materials market is rare. This paper focuses on polyimide (PI) aerogels and incorporates expanded perlite (EP) of different mesh sizes and qualities to prepare expanded perlite/polyimide (EP/PI) aerogels, aiming to enhance the performance of building insulation materials and reduce energy consumption in buildings. The research results indicate that the incorporation of EP not only protects the aerogel framework from complete destruction and improves its high-temperature stability but also significantly affects the pore distribution of PI aerogels. Specifically, doping a mass of 0.2g of expanded perlite with a mesh size of 80 can increase the specific surface area of PI aerogels by 15 times, effectively increasing the number of pores and the quantity of non-communicating pores in the aerogel, while also reducing the thermal conductivity of PI aerogels by 10 %, thereby hindering heat transfer and enhancing their thermal insulation and flame-retardant properties. To gain a deeper understanding of the thermal insulation mechanism of aerogels, the study combines molecular dynamics principles to analyze the diffusion of nitrogen molecules within the aerogel, thereby elucidating the heat transfer process and explaining the thermal insulation mechanism of EP/PI aerogels. Overall, the findings of this study demonstrate low density, low thermal conductivity, good high-temperature stability, and excellent thermal insulation and flame-retardant effects, indicating significant application potential and socio-economic benefits in building insulation materials.

Quantum Calculation of the Vibrational Excitation of Nitrogen Molecules by Fast Ions: Can It Contribute to STEVE Formation?

AbstractThe vibrational‐translational (VT) excitation of nitrogen molecules led by collisions with fast ions in subauroral ion drifts (SAID) has been conceived as a potential underlying mechanism contributing to the formation of the Strong Thermal Emission Velocity Enhancement (STEVE) phenomenon (Harding et al., 2020, https://doi.org/10.1029/2020gl087102). In this study, we perform quantum calculations of the VT excitation rates of N2 led by fast‐drifting ions, and evaluate the resulting vibrational distribution of N2 with ionospheric/thermospheric parameters expected under intense SAID condition. We conclude that, while the VT energy transfer led by SAID plays a distinguishable role in the vibrational excitation of N2, it is incapable of populating the high vibrational levels to the required concentration (Harding et al., 2020, https://doi.org/10.1029/2020gl087102) to produce adequate nitric oxide density, and in turn the nitrogen‐dioxide continuum intensity, to account for the STEVE brightness.

Spin Manipulation of Co sites in Co9S8/Nb2CTx Mott-Schottky Heterojunction for Boosting the Electrocatalytic Nitrogen Reduction Reaction.

Regulating the adsorption of an intermediate on an electrocatalyst by manipulating the electron spin state of the transition metal is of great significance for promoting the activation of inert nitrogen molecules (N2) during the electrocatalytic nitrogen reduction reaction (eNRR). However, achieving this remains challenging. Herein, a novel 2D/2D Mott-Schottky heterojunction, Co9S8/Nb2CTx-P, is developed as an eNRR catalyst. This is achieved through the in situ growth of cobalt sulfide (Co9S8) nanosheets over a Nb2CTx MXene using a solution plasma modification method. Transformation of the Co spin state from low (t2g 6eg 1) to high (t2g 5eg 2) is achieved by adjusting the interface electronic structure and sulfur vacancy of Co9S8/Nb2CTx-P. The adsorption ability of N2 is optimized through high spin Co(II) with more unpaired electrons, significantly accelerating the *N2→*NNH kinetic process. The Co9S8/Nb2CTx-P exhibits a high NH3 yield of 62.62µg h-1 mgcat. -1 and a Faradaic efficiency (FE) of 30.33% at -0.40V versus the reversible hydrogen electrode (RHE) in 0.1m HCl. Additionally, it achieves an NH3 yield of 41.47µg h-1 mgcat. -1 and FE of 23.19% at -0.60V versus RHE in 0.1m Na2SO4. This work demonstrates a promising strategy for constructing heterojunction electrocatalysts for efficient eNRR.

Angular distributions of atmospheric cosmic muons at the Earth: A study with PYTHIA8

In this work, the angular distribution of atmospheric cosmic muons is studied using PYTHIA8 simulations, comparing it to the experimental data. The standalone code in PYTHIA8 consists of an atmosphere of only nitrogen molecules. Here, the standalone code has been augmented adding oxygen molecules with a relative abundance of 78:22 (Nitrogen:Oxygen) to resemble a more realistic atmosphere. The vertical flux intensity ([Formula: see text]) of cosmic muons varies with zenith angle as a function of [Formula: see text], where [Formula: see text] is the zenith angle and n is the exponent term. The vertical flux intensity of cosmic muons has been characterized as a function of zenith angle ([Formula: see text]), momentum (p) and energy (E). Simulations are compared to the experimental results found in the literature and to the measurements performed at the surface laboratories of SINP (Kolkata) and JUSL (Jadugoda) at two different latitudes and altitudes in May 2024. The integrated vertical muon flux ([Formula: see text]) and the exponent term (n) are extracted by fitting each experimental dataset. The simulated vertical flux intensity ([Formula: see text]) as a function of the zenith angle ([Formula: see text]) of cosmic muons shows a good level of agreement with the spectral shape of our experimental data as well as with that from literature. This study highlights the relevance of PYHTIA8 in the context of air-shower simulations, improving its predictive power by incorporating a more realistic atmospheric model.

Improved model for the dissociative sequential double ionization of nitrogen molecules by an intense few-cycle infrared laser pulse

Improved model for the dissociative sequential double ionization of nitrogen molecules by an intense few-cycle infrared laser pulse

Formation of highly stable interfacial nitrogen gas hydrate overlayers under ambient conditions

Surfaces (interfaces) dictate many physical and chemical properties of solid materials and adsorbates considerably affect these properties. Nitrogen molecules, which are the most abundant constituent in ambient air, are considered to be inert. Our study combining atomic force microscopy (AFM), X-ray photoemission spectroscopy (XPS), and thermal desorption spectroscopy (TDS) revealed that nitrogen and water molecules can self-assemble into two-dimensional domains, forming ordered stripe structures on graphitic surfaces in both water and ambient air. The stripe structures of this study were composed of approximately 90 % and 10 % water and nitrogen molecules, respectively, and survived in ultra-high vacuum (UHV) conditions at temperatures up to approximately 350 K. Because pure water molecules completely desorb from graphitic surfaces in a UHV at temperatures lower than 200 K, our results indicate that the incorporation of nitrogen molecules substantially enhanced the stability of the crystalline water hydrogen bonding network on graphitic surfaces. Additional studies on interfacial gas hydrates can provide deeper insight into the mechanisms underlying formation of gas hydrates.

Surface ion-exchange induced Bi-rich Bi12O17Cl2/BiOCOOH/Bi2MoO6 heterojunction with oxygen vacancies for enhanced photocatalytic nitrogen fixation

Photocatalytic nitrogen reduction presents a promising technology for environmentally friendly ammonia synthesis under mild conditions. However, the performance of photocatalysts is often hindered by high charge carrier recombination and insufficient adsorption and activation of nitrogen molecules. A novel Bi12O17Cl2/BiOCOOH/Bi2MoO6 heterojunction photocatalyst was successful synthesis through surface ion-exchange technique by potassium chloride. The introduction of Bi-rich Bi12O17Cl2 on BiOCOOH/Bi2MoO6 heterojunction not only improves electron transfer efficiency due to the dual type-II heterojunction effect but also facilitates on-site N2 adsorption and activation for solar ammonia production by promoting oxygen vacancies. The high photocatalytic nitrogen fixation activity of the Bi12O17Cl2/BiOCOOH/Bi2MoO6 was 107.78 μmol g−1 h−1 without any sacrificial agent. DFT calculations indicate that oxygen vacancies serve as the active site for adsorbed N2, the hydrogenation process preferentially forms on the distal N2 atom with a lower activation energy about 0.6 eV. Therefore, the combination of oxygen vacancies and band engineering accelerates the production of ammonia. This endeavor holds the potential to unleash the capabilities of engineering for Bi-rich heterojunctions materials with oxygen vacancies, thereby achieving high-efficiency solar-driven N2-to-NH3 conversion in aqueous environments.

A comparative study of gas temperature determination in non-thermal atmospheric pressure plasma jet by spectral analysis and scattering technique for plasma-catalyst measurements

Comparison and validation of different methods for the measurements of plasma gas temperature were studied. The investigations depend on optical emission spectroscopy OES, laser scattering technique, and line-broadening mechanisms. The rotational temperature of the second positive system SPS (C3 ∏+ u - B3 ∏+ g) around 380 nm, second positive system SPS at 337.1 nm of nitrogen molecule (C3 ∏+ u - B3 ∏+ g), and first negative system FNS at 391.4 nm of nitrogen ion (B2Σu +→X2Σg +) were investigated. Moreover, Raman scattering spectra at 532 nm were used to measure the gas temperature in the plasma jet. Gas temperature from the emission line broadening method was also calculated. The role of non-thermal plasma in assisting NOx reduction over an Ag/Al2O3 catalyst at low temperatures using simulated diesel fuels (toluene) was confirmed. Importantly, a significant activity of both NOx and hydrocarbons oxidation was observed and obtained at low gas temperatures. It was found that there is a clear correlation between the gas temperature and the conversion efficiency of the catalyst under different operating conditions of the plasma reactor. The main objective of this investigation was to confirm the important role of the non-thermal plasma in catalyst activation at low gas temperatures compared to traditional thermal activation.

Cryogenic Ion Vibrational Spectroscopy of Protonated Valine: Messenger Tag Effects.

We report the infrared photodissociation spectrum of tagged protonated valine in the range 1000-1900 cm-1, prepared in a cryogenic ion trap. Comparison of experimental results with calculated infrared spectra based on density functional theory shows that the hydroxyl group of the carboxylic acid functionality and the protonated amine group adopt a trans configuration. Nitrogen and methane molecules were used as messenger tags with optimal tagging temperatures of 30 K for N2 and 60 K for CH4. While the calculated infrared spectra of the tagged ion suggest only a weak influence of the messenger tag on the frequency positions of ValH+, the measured intensities for N2-tagged ValH+ appear strongly suppressed for all but the highest frequency feature at 1773 cm-1. We trace this behavior to the binding energy of the N2 tag, which is significantly higher than that of CH4, based on density functional and coupled cluster calculations and rate estimates for photoinduced unimolecular dissociation from statistical theory.

(Invited) Plasmon-Driven Nitrogen Photofixation

Ammonia is one of the most important chemicals as well as an efficient energy carrier. The nitrogen element is indispensable for nearly all living species on the earth. However, dinitrogen molecules that are abundant in the atmosphere cannot be used directly by living species. They need to be converted into ammonia or nitrate for use. Such conversion is known as nitrogen fixation. Because natural nitrogen fixation is insufficient for sustaining all population on the earth, the industrial Haber-Bosch process has been developed for producing ammonia from dinitrogen and dihydrogen. The process consumes a large amount of energy and generates a large amount of carbon dioxide. Photocatalytic nitrogen fixation can operate under mild conditions and uses solar energy and water. It offers an intriguing alternative approach for the conversion of atmospheric dinitrogen into ammonia.Plasmonic metal nanocrystals can effectively absorb light and efficiently generate hot charge carriers. Compared to traditional interband excitation in semiconductors, plasmon excitation offers a new approach for generating hot charge carriers, which can thereafter be utilized for various physical and chemical processes. The use of plasmonic hot charge carriers for photocatalysis has become a hot research topic in the recent years. Plasmonic hot charge carriers can not only enhance the reaction yield and selectivity, but also introduce new reaction pathways. Moreover, the plasmon resonance wavelengths of various nanoparticles can be synthetically adjusted over a broad range that surpasses the solar spectrum.We have demonstrated the powerfulness of localized plasmon resonance on driving photocatalytic reduction of atmospheric nitrogen, where plasmonic hot electrons play an essential role. First, Au nanoparticles are anchored on ultrathin titania nanosheets with oxygen vacancies. The oxygen vacancies chemisorb and activate nitrogen molecules, which are subsequently reduced to ammonia by plasmonic hot electrons generated from the Au nanoparticles. Our synthesized all-inorganic hybrid structures mimic the function of biological nitrogenase enzymes, where the plasmonic Au nanoparticles play the role of the Fe proteins and the titania nanosheets play the role of the MoFe proteins. Second, we have extended the biomimetic idea into another popular semiconductor. A plasmonic hybrid catalyst is produced by uniformly embedding Au nanoparticles in the mesopores of nitrogen-deficient hollow carbon nitride spheres. The carbon nitride spheres possess abundant nitrogen vacancies, which serve as the sites for nitrogen chemisorption and activation, and capture photoexcited electrons stemmed from the carbon nitride spheres and the plasmon resonance of the embedded Au nanoparticles for the efficient reduction of the adsorbed nitrogen molecules to ammonia. Third, when metal-semiconductor hybrid nanostructures are designed as photocatalysts for nitrogen fixation, the introduction of a Schottky barrier at the junction is unavoidable. This Schottky barrier will undoubtedly lower the utilization efficiency of plasmonic charge carriers because only plasmonic hot charge carriers with sufficient energies and appropriate momenta can overcome the barrier and inject into the semiconductor. In addition, noble metals are well-known to be expensive. We have synthesized different metal oxide nanoparticles that are degenerately doped and thus exhibit strong plasmon resonance and demonstrated Schottky-barrier-free plasmonic photocatalysts for nitrogen fixation. The excitation of the plasmon resonance in these metal oxide nanoparticles can efficiently generate hot charge carriers. Because of the abundance of defects in these degenerately doped semiconductor nanoparticles, the photogenerated hot charge carriers can rapidly migrate to the defect sites and get trapped there. In this way, the lifetime of the plasmonic hot charge carriers is Moreover, these metal oxide nanoparticles possess active sites for adsorbing and activating dinitrogen molecules. Therefore, they function in a “one-stone-two-birds” manner. As a result, a record-high solar-to-chemical energy conversion efficiency has been achieved.

Bidirectional Cascaded Superfluorescent Lasing in Air Enabled by Resonant Third Harmonic Photon Exchange from Nitrogen to Argon.

Cavity-free lasing in atmospheric air has stimulated intense research toward a fundamental understanding of underlying physical mechanisms. In this Letter, we identify a new mechanism-a third-harmonic photon mediated resonant energy transfer pathway leading to population inversion in argon via an initial three-photon excitation of nitrogen molecules irradiated by intense 261nm pulses-that enables bidirectional two-color cascaded lasing in atmospheric air. By making pump-probe measurements, we conclusively show that such cascaded lasing results from superfluorescence rather than amplified spontaneous emission. Such cascaded lasing with the capability of producing bidirectional multicolor coherent pulses opens additional possibilities for remote sensing applications.

Mechanisms of N2 molecule adsorption and accumulation on surfactant-modified substrates: A molecular dynamics simulation

In flotation processes, gas molecules adhere to and accumulate on the target mineral surface, forming micro-nanobubbles, which can significantly enhance the efficiency of particle-bubble adhesion. Surfactants are commonly employed as auxiliary agents and play pivotal roles in flotation. However, the effect of surfactant pre-adsorption at the solid–liquid interface on the microscopic process of gas molecule adsorption and accumulation remains unclear. In this study, varying degrees of roughness surface in carbon substrates, the fatty alcohol polyoxyethylene ether (C12EO15), nitrogen molecules (N2), and water molecules (H2O) were employed to construct a gas–liquid–solid model for molecular dynamics simulations aimed at elucidating the underlying mechanisms of N2 molecule adsorption and accumulation on surfactant-modified substrates at the molecular level. The research findings revealed that N2 molecules preferred adsorption in close proximity to carbon atoms along the alkyl chain of the C12EO15 molecule. C12EO15 molecules exhibit a bending and intertwining behaviour on the hydrophobic carbon substrate surface, thereby forming a “network” adsorption layer. An increase in the quantity of surfactants provides abundant adsorption sites for N2 molecules at the solid–liquid interface, consequently augmenting the adsorption capacity of N2 molecules. Nonetheless, the presence of interstitial gaps between the surfactant-formed adsorption sites impedes the diffusion of the N2 molecules at each adsorption locus. This hindrance may obstruct the subsequent generation of micro-nano bubbles at the solid–liquid interface.