Calculated Adsorption Energies Research Articles

Pervaporation recovery of aniline using the degradable material poly(butylene adipate‐terephthalate): Experiment and molecular simulation

AbstractPervaporation has been considered a promising technique in the recovery of organic matter in low concentrations. Developing new and efficient pervaporation membrane materials remains the main challenge. In this study, the biodegradable poly (butylene adipate‐terephthalate) (PBAT) membrane was used to recover aniline by pervaporation for the first time. The PBAT membrane showed a good pervaporation performance due to its unique affinity with aniline by the surface adsorption energy calculations. When the aniline concentration in the feed solution was 0.4 wt%, the separation factor of the PBAT membrane exceeded 80. Besides, the results showed that the flux rose with the aniline concentration increasing, which was because of the incremental free volume of PBAT membrane. Moreover, the H‐bond length between aniline and PBAT (1.947 Å) was shorter than that between water and PBAT (2.091 Å) according to the density functional theory (DFT) calculations, which could account for the low diffusion coefficient of aniline from the result of molecular dynamics (MD) simulations. In addition, PBAT membranes displayed excellent stability in pervaporation experiments of more than 80 h. It is anticipated that the PBAT membrane may have great potential in pervaporation recovery of valuable chemicals from dilute aqueous solutions.Highlights Biodegradable PBAT membrane was first used to recover aniline by pervaporation. Low diffusion coefficient of aniline was further explained combining MD and DFT. The PBAT membranes exhibited excellent performance for aniline recovery.

Insights into the adsorption behavior of ions at the calcite/brine interface: Charge preferences and energetic analysis via DFT calculations

A comprehensive investigation into the intricate dynamics at the interface of brines and calcite is imperative for effectively tackling challenges in enhanced oil recovery (EOR). Utilizing Density Functional Theory (DFT) calculations, we scrutinized the adsorption behavior of NaCl and Na2SO4 brines on the calcite surface, aiming to glean atomistic insights into their physicochemical characteristics. Our structural analysis reveals distinctive features: NaCl brine forms an electrical double layer atop the calcite surface, while Na2SO4 brine demonstrates a predilection for the wetting layer, facilitated by electrostatic interactions of sulfate ions through the first hydration layer to the calcite surface. This preference is ascribed to the enhanced electronic potential of sulfate ions, which aids in their penetration to the surface and concurrent hydration by water molecules through non-covalent interactions. Calculations of adsorption energy unveil a decrease in calcite hydrophilicity upon ion interaction, with Na+/Cl− ions forming a comparatively less stable interface in contrast to Na+/SO42− ions. Furthermore, analysis of charge redistribution highlights electron transfer from the calcite surface to interfacial water, with sulfate ions exhibiting a capability to interact with surface sites non-covalently and exchange charge. These findings underscore the significant influence of sulfate ions in altering the wetting characteristics of calcite, carrying implications for ion-modified waterflooding techniques in EOR strategies targeting carbonate reservoirs.

DFT investigation on the application of a thiol-protected gold cluster Au12(SCH3)9+ toward adsorption of temozolomide

The adsorption behavior of a thiol-protected gold cluster Au12(SCH3)9+ to temozolomide (TMZ) has been investigated at the M06-2X-D3/6-311G(d, p)&LanL2dz//B3LYP-D3(BJ)/6-31G(d,p)&LanL2dz. Results show that TMZ prefers to combine with the central Au atom in the Au cluster via its O and N atoms, forming ionic Au–O and Au–N bonds, respectively. The calculated adsorption energies of TMZ on Au12(SCH3)9+ are − 44.43, −12.27, −43.59, and − 10.01 kcal·mol−1 in the gas phase, water, acetic acid, and dimethyl sulfoxide, respectively. The interaction strength and mode between the TMZ drug and Au12(SCH3)9+ vary with different solution environments. Therefore, the solvent could influence the interaction of TMZ-Au12(SCH3)9+ complexes. Such a property of TMZ–Au12(SCH3)9+ could be applied to drug-delivery processes, which might contribute to improving the efficiency of this drug and reducing its toxic and side effects. Based on the natural population analysis and QTAIM analysis, noticeable charge transfer from TMZ to the Au cluster was observed, increasing the dipole moments of TMZ–Au12(SCH3)9+ complexes. We believe that this work could extend the applications of small Au-based clusters, especially thiol-protected gold clusters in drug-delivery processes.

Resonant structure substrate anchors Pt to form ordered alloys for efficient oxygen reduction reaction

Platinum-based ordered alloys have excellent catalytic performance for the cathodic oxygen reduction reaction (ORR) in fuel cells. However, these alloys exhibit a lower degree of ordering and larger crystal grains after heat treatment. Herein, a series of cyanamide group molecules (cyanamide, dicyandiamide, melamine) was employed as substrates to modify Pt-based alloys by promoting the binding between metal ions, leading to the preparation of ∼ 4 nm PtM (M = Co, Fe, Ni) ordered alloys after heat treatment. Among them, the PtCo ordered alloy prepared using hydrolyzed cyanamide with a unique resonance structure exhibits a high degree of order (93.1 %), and its mass activity of 0.915 A mgPt-1 at 0.9 V is superior to that of Pt/C. The theoretically calculated adsorption energies of these alloys demonstrate that the resonance structure of the cyanamide substrate is beneficial for alloy formation, thereby facilitating ordered alloy synthesis.

Hydrogen storage properties of Ti-doped C20 nanocage and its derivatives: A comprehensive density functional theory investigation

We have innovatively designed and assessed the hydrogen storage properties of a single Ti-doped C20 nanocage and its B, N or B and N heteroatom substituted derivatives with the help of the density functional theory approach for the first time to the best of our knowledge. Out of fifteen designed structures by substituting heteroatoms, only 8 structures are found to be suitable for Ti doping and H2 adsorption viz. C20, C12N8, C12B8, C12B4N4, C10B5N5, C10B10, B10C10 and B10N10. Their formation energy and cohesive energy values confirm the stability of all the structures. Ti atom binds more strongly with B, N or B and N heteroatom substituted C20 nanocage than unsubstituted C20 nanocage which is necessary to avoid clustering for multiple Ti doped nanocages. Among the eight Ti doped nanocages considered, H2 molecules strongly interact with Ti-doped C12B4N4 nanocage. The binding strength of Ti atom with nanocages decreases during the hydrogen adsorption process. The obtained H2 adsorption energy values for all the structures are within the range of 0.2–0.7 eV, which is conducive to reversible hydrogen storage. Calculated Gibbs free energy-corrected H2 adsorption energy values at different temperature and pressure indicate favorable H2 adsorption over the entire pressure range at room temperature. For Ti doped C20, C12N8, C12B8, C10B5N5, C10B10, B10N10, and B10C10 nanocages, H2 adsorption is thermodynamically favorable below 360, 350, 300, 285, 235, 277, and 251 K, respectively at 1 atm pressure. From PDOS analysis, it is observed that the 1s orbital of H overlaps with 3d orbital of Ti atom. The highest H2 desorption temperature is observed for the C12B4N4Ti nanocage, and the lowest for C10B10Ti, aligning well with the calculated adsorption energy values. As H2 desorption temperature is high, the stability of Ti-doped nanocages at high temperature (634 K) is confirmed using ab initio molecular dynamics simulations. Bader's quantum theory in atoms in molecules is used to prove the weak non-covalent interaction between all the atoms.

Enhancing coal slime processing: Investigating the efficacy of sodium dodecyl sulfonate in the adsorption on kaolinite surfaces

AbstractAddressing the issue of processing fine kaolinite and quartz particles in coal slime, this study utilized molecular simulation and Density Functional Theory (DFT) to investigate the chelate adsorption characteristics of sodium dodecyl sulfate (SDS) on kaolinite surfaces. As a major clay mineral component in coal slime, kaolinite reduces coal's calorific value but holds potential for industrial and agricultural applications. The research identified distinct interactions between SDS and the tetrahedral SiO layer and octahedral AlO layer of kaolinite, in contrast to quartz, which contains only the tetrahedral SiO layer. This difference is crucial for the effective separation of kaolinite from quartz. The study focused on analyzing SDS adsorption on the (001) and (00‐1) planes of kaolinite. The findings revealed strong adsorption of SDS on kaolinite surfaces, especially on the (001) plane, evidenced by significant charge transfer indicating efficient chelation. This effect results from the interaction of SDS's electron‐donating atoms (such as S and O) with the metal atoms on the surface of kaolinite. Adsorption strength was quantified through adsorption energy calculations, showing a stronger interaction on the (001) surface. Experimental validations, including single mineral flotation experiments and infrared spectroscopic analysis, further corroborated the simulation outcomes. These tests demonstrated improved flotation recovery of kaolinite in the presence of SDS and with reduced particle size. Infrared analysis revealed that SDS selectively and strongly adsorbs on kaolinite surfaces, as indicated by diminished hydroxyl group stretching vibrations in the FTIR spectrum and changes in absorption peaks related to inorganic vibrations and sulfonic acid groups. The study demonstrates that SDS can selectively and effectively adsorb onto kaolinite surfaces, particularly on the (001) plane, facilitating the efficient extraction of fine kaolinite from coal slime. This research holds significant potential for enhancing the utilization of resources from coal slime in the coal industry, offering both economic and environmental benefits.

Adsorption and formation energies of nucleobase–Fullerene: A first-principles simulation

A computational study was conducted using the density functional theory (DFT) method to determine the energy stability of a system composed of deoxyribonucleic acid/ribonucleic acid (DNA/RNA) nucleobase molecules on Fullerene C[Formula: see text] as a potential gene delivery system. The feasibility of the system for gene delivery and nanomedicine applications was assessed by examining the strong geometric bonds formed between Adenine, Cytosine, Guanine, Thymine, and Uracil nucleobases and C[Formula: see text]Si molecules in close proximity to Fullerene. The bonding affinities of each nucleobase with Fullerene were observed to follow the order Uracil > Guanine > Cytosine > Thymine > Adenine. Furthermore, calculations of adsorption and formation energies were performed to determine the most stable configuration within the Fullerene structure. Guanine demonstrated the highest stability, indicating its potential as an efficient carrier for the delivery of guanine-based genetic material into cells. Additionally, the Fullerene surface exhibited a high propensity for Cytosine adherence, as evidenced by the lowest adsorption energy observed for the interaction between Cytosine and Fullerene. The potential application of Si-doped Fullerene C60 as a gene delivery system was highlighted, based on the strong interactions observed with DNA/RNA nucleobase molecules. These valuable insights will contribute to the development of efficient gene delivery strategies and offer promising prospects for advancing gene therapy and nanomedicine.

Statistical physics modelling of adsorption isotherms of water vapour on shale: Stereographic, energetic and thermodynamic investigations

AbstractUnderstanding the mechanisms of shale–water interaction by water vapour adsorption is crucial for predicting shale gas productivity. In this study, equilibrium adsorption data of water vapour on four different shales of the Sichuan Basin at three temperatures (298, 308, and 318 K) were measured using static gravity techniques. The water vapour adsorption isotherms were simulated by three statistical physics models. Steric parameters, including the number of water vapour molecules adsorbed per site (n), monolayer adsorption amount (q0), and adsorption energy (ΔEa), and thermodynamic parameters such as configuration entropy (Sa), internal energy (Eint), and free energy (Ga) derived from the selected model were used to explain the adsorption mechanism. The model analyses suggest that the adsorbed water vapour molecules are attached to the shale surface in a multi‐anchorage manner. The adsorption of the first layer shows a Type I characteristics, while the adsorption of the subsequent layer is of Type III. The calculated adsorption energies indicate that the physical adsorption takes place on the water vapour molecules on the shale, and the main interaction forces are hydrophilic bonding forces and van der Waals forces. Negative Eint and Ga values indicate that the spontaneous properties are for water vapour adsorption and that the system requires the release of energy to capture the water vapour molecules.

First-principles insight into the pH-dependency of the corrosion inhibition ability of benzotriazole and 1,2,4-triazole for copper in chemical mechanical polishing slurry

A comprehensive set of first-principles calculations was conducted to elucidate the disparity and pH-dependency of the corrosion inhibition performance of benzotriazole and 1,2,4-triazole in copper chemical mechanical polishing (CMP) slurry. Unlike previous calculations adopted the simplified and rigid model with neutral molecules adsorbed on metallic copper surface, the models, including Cu and Cu2O surfaces covered with O or -OH species, as well as neutral and deprotonated forms of inhibitor molecules, were constructed to simulate the adsorption interface based on the experimental results. The calculated adsorption energy successfully explained the pH-dependency of the inhibition ability of the two inhibitors.

First-principles study on structural and electronic properties of P3HT-graphene

Based on density functional theory, calculations have been carried out to study the structural and electronic properties of the polymer Poly (3-hexylthiophene) (P3HT) interacting with monolayer graphene as an active layer. (P3HT)1-graphene and (P3HT)2-graphene are optimized on graphene using the generalized-gradient-approximation type of the exchange-correlation functional. Adsorption energy, band gap, and charge transfer are calculated. The calculated adsorption energy shows that all systems have negative adsorption energy, indicating that the reaction is exothermic. Compared to (P3HT)1-graphene, (P3HT)2-graphene has a lower band gap. As for the charge transfer calculation, a negative ΔN indicates that electron transfers from P3HT to graphene.

DFT insights into the adsorption mechanisms of lithium polysulfides on Ni2P (0001) surface for lithium–sulfur batteries

Reliable and sustainable energy storage systems are crucial for a renewable energy future. The ultrahigh theoretical specific capacity and energy density of lithium–sulfur batteries (LSBs) make them one of the most promising next-generation battery technologies. However, their large-scale applications are seriously limited by rapid capacity fading and poor Coulombic efficiency owing to the shuttling of lithium polysulfides (LiPSs). Herein, we investigate nickel phosphide (Ni2P) as an effective host material to realize high-performance LSBs based on first-principles density functional theory (DFT) calculations. Our calculated adsorption energies of the LiPSs species reveal that the Ni2P(0001) surface possesses moderate to high adsorption strength and the adsorption process is facilitated via charge transfer from the LiPSs to the interacting Ni2P(0001) surface atoms. Due to the strong interactions between Ni2P(0001) and LiPSs (Li2Sx, x = 1, 2, 4, 6 and 8), we observe elongation of the intramolecular Li–S bonds in LiPSs upon their adsorption. The stronger adsorption of Li2S coupled with its spontaneous dissociation suggests a faster charging process could occur on the on Ni2P(0001) surface. These results demonstrate that Ni2P can provide effective anchoring sites for the soluble LiPSs, potentially having implications for the design of electrodes for practical LSBs.

First-Principles Investigation on the Adsorption and Diffusion of Oxygen at the B2(110)–O(001) Interface in Ti2AlNb Alloys

The adsorption and diffusion of oxygen at the B2(110)[1¯11]||O(001)[11¯0] interface in Ti2AlNb alloys were investigated via first-principles calculations. Only a 2.6% interfacial mismatch indicates that B2(110)–O(001) is basically a stable coherent interface. The calculated adsorption energies and diffusion energy barriers show that oxygen prefers to occupy the Ti-rich interstitial sites, and once trapped, it hardly diffuses to other interstitial sites, thus promoting the preferential formation of Ti oxides. Under the premise of a Ti-rich environment, a Nb-rich environment is more favorable for oxygen adsorption than an Al-rich environment. The electronic structures suggest that O 2p orbitals mainly occupy the energy region below −5 eV, bonding with its coordinated atoms of Ti, Al, and Nb. However, Al 3p and Nb 4d orbitals near the Fermi level couple with sparsely distributed O 2p orbitals, forming anti-bonding, which is not conducive to oxygen adsorption. Because Nb 4d electrons are more localized than Al 3p electrons are, Nb–O anti-bonding is weaker. O–Ti has almost no contribution to anti-bonding, suggesting good bonding between them. This is consistent with the experimental observations that TiO2 is the main oxidation product.

A first principle investigation of the CO gas adsorption property of pristine, cobalt (Co), and phosphorus (P) doped BN nanosheets

There has been an investigation into the sensing abilities of pristine as well as Co-doped and P-doped boron nitride nanosheets (BNNSs) in the detection of toxic carbon monoxide (CO) gas. We found the calculated adsorption energies are 0.06eV, 0.63eV, and 0.12eV for more stable structures with global minima. The physisorption of CO on BN nanosheets results in the formation of complex structures. We found Co-BNNS to be the most stable and promising nanostructure for detecting CO gas among the three complex configurations. A decrease of roughly 20.42 percent in the HOMO-LUMO gap (Eg) was observed for the same structure, which has greater adsorption energy in forming complex structures. The lowest nonbonding adsorption length is seen in Co-doped BN nanosheets, which also promote the adsorption energy and shift in the HOMO-LUMO energy gap. In addition, we have investigated the HOMO-LUMO, DOS, MEP, and absorption spectra into reveal quantum mechanical insight of the detection processes, which supports our study of BNNS as a CO gas detector.

Stationary sources exhaust gases sensors application by MoTeSe monolayer doped with ZrO2(1,2) cluster: A DFT study

Based on density functional theory (DFT), the adsorption properties of MoTeSe monolayers doped with ZrO2(1,2) are studied. Firstly, the stability of ZrO2(1,2)-MoTeSe monolayer is proved by the analysis of the optimized structure after doping and the calculation of adsorption energy and activation energy. Then, in order to investigate the adsorption effect of stationary sources exhaust gases (NO, H2S, HCHO) on the doped monolides, the adsorption parameters of the adsorption system such as adsorption energy (Ead), differential charge density (DCD), charge transfer amount (QT), density of states (DOS) and recovery time (τ) were analyzed and calculated. Finally, the energy gap was studied based on the molecular orbital theory to describe the change of material conductivity during the adsorption process. The research showed that the conductivity of H2S adsorbed on the ZrO2-modified MoTeSe monolayer decreased, while the conductivity of other adsorption systems increased. The results show that ZrO2-MoTeSe/NO, ZrO2-MoTeSe/H2S and (ZrO2)2-MoTeSe/H2S have good adsorption effects, and ZrO2(1,2)-MoTeSe provides reliable theoretical support for the application of removing waste gas from fixed pollution sources, which can effectively prevent and control air pollution. It will make positive contributions to protecting the ecological environment and promoting sustainable development.

Unveiling the adsorption, activation and reduction of CO2 via inorganic, biphenylene akin Pt-doped ZnMgO2

The performance of numerous existing two-dimensional (2D) materials as CO2 sequestrator remains suboptimal due to their limited capacity to adsorb and subsequently activate CO2 under mild conditions. In this study, novel 2D biphenylene alikeZnMgO2 was established using first principles calculations. First-principles calculations indicatethat the suggested 2D structure is energetically, dynamically and mechanically stable. Density functional theory (DFT) was used to investigate the adsorption of CO2 molecules on both intrinsicand Pt-doped ZnMgO2 layers.Upon the introduction of Pt doping, it was discovered that the band structure could be efficiently tuned. The strong sensing and scavenging capabilities of Pt-doped ZnMgO2 towards CO2 were inferred based on the calculated adsorption energy (Eads), electronic band structure, change transfer and charge density. Overall findings suggest that the Pt-doped ZnMgO2 is a good CO2 adsorbent under room temperature, with direct release made possible by heating to 500 K.

Nano-zerovalent copper biochar composite for treating selenium oxyanions in water: synthesis, evaluation, removal mechanism, density functional theory, and molecular dynamics simulations

This study focused on the synthesis and applicability of nano-zerovalent copper biochar composite (nCu0-BC) for treating selenium oxyanions in water. In batch experiments, 2 g/L of nCu0-BC efficiently removed 98.96 % of selenite [Se(IV)] and 98.78 % of selenate [Se(VI)] in 10 mL of water (10 mg/L for each Se oxyanion) in 12 h. Both Se(IV) and Se(VI) removal followed the pseudo-second-order kinetic model, and their removal rates increased by 3.02 and 7.44-folds, respectively, by increasing the nCu0-BC dose from 2 to 3 g/L. Co-existing ions had minimal effect on Se(VI) removal except PO43- which significantly reduced the Se(VI) removal; while the presence of calcium, sodium, nitrate, and bicarbonate lowered Se(IV) removal by 7–10 %. Spectroscopic analyses were employed to characterize virgin and spent nCu0-BC. XRD analysis revealed that nCu0-BC contains copper in two crystalline phases, i.e., zerovalent copper (Cu0) and cuprous oxide. XPS analysis showed that Cu0 was the main source of electrons for the reduction of Se oxyanions; Se(IV) was reduced to Se(0) while Se(VI) was reduced to Se(IV) and Se(0). The density functional theory simulation indicated that both Se(VI) and Se(IV) form stable complexes with nCu0-BC with the calculated adsorption energies of −3,657 kcal/mol and −3,669 kcal/mol, respectively. The molecular dynamic simulation revealed a high adsorption affinity of Se oxyanions towards nCu0-BC owing to the presence of Cu0 on its surface, resulting in stable bidentate binuclear complexes formation between Se oxyanions and Cu0.

Quantitative characterization of the contribution of electrogenerated active species for NH+ 4-N oxidation on Ti/RuO2-IrO2 anode

The contribution of active species for ammonia nitrogen (NH4+-N) oxidation has received much attention in recent decades through electrocatalytic oxidation (EO) technology. Here we describe the strong NH4+-N removal capacity (more than 98 %) with NaCl as electrolyte of Ti/RuO2-IrO2 anode. Electrochemical tests were used to characterize the excellent NH4+-N degradation performance of Ti/RuO2-IrO2 anode in presence of chlorides. The values of electron transfer number (n = 1.02) and transfer coefficient (α = 0.42) show that the reaction is in the diffusion control stage, which is more conducive to the degradation of NH4+-N. Additionally, three active species (•OH, Cl•, and ClO•) formation is related to the adsorption energy (obtained by density functional theory (DFT) calculation) during the electrolysis process. The difference charge density and density of state (DOS) calculation indicate that the O − in ClO• is more likely to break and react with pollutants in water, which is consistent with the results of active species detection experiments. The combination of kinetics (Tafel) and thermodynamics (adsorption energy) shows that the variation of Tafel slope is affected by the coverage of active species on the electrode surface.

Analyzing (3-Aminopropyl)triethoxysilane-Functionalized Porous Silica for Aqueous Uranium Removal: A Study on the Adsorption Behavior.

This study synthesized (3-aminopropyl)triethoxysilane-functionalized porous silica (AP@MPS) to adsorb aqueous uranium (U(VI)). To comprehensively analyze the surface properties of the AP@MPS materials, a combination of SEM, BET, XPS, NMR, and zeta potential tests were conducted. The adsorption experiments for U(VI) revealed the rapid and efficient adsorption capacity of AP@MPS, with the solution condition of a constant solution pH = 6.5, an initial U(VI) concentration of 600 mg × L-1, a maximum U(VI) capacity of AP@MPS reaching 381.44 mg-U per gram of adsorbent, and a removal rate = 63.6%. Among the four types of AP@MPS with different average pore sizes tested, the one with an average pore size of 2.7 nm exhibited the highest U(VI) capacity, particularly at a pH of 6.5. The adsorption data exhibited a strong fit with the Langmuir model, and the calculated adsorption energy aligned closely with the findings from the Potential of Mean Force (PMF) analysis. The outcomes obtained using the Surface Complex Formation Model (SCFM) highlight the dominance of the coulombic force ΔG0coul as the principal component of the adsorption energy (ΔG0ads). This work garnered insights into the adsorption mechanism by meticulously examining the ΔG0ads across a pH ranging from 4 to 8. In essence, this study's findings furnish crucial insights for the future design of analogous adsorbents, thereby advancing the realm of uranium(VI) removal methodologies.

Electronic Properties of F, Cl and H Atoms Adsorbed on CsPbI3(110) Surface

The electronic properties of the CsPbI3 surface are calculated by using first-principles calculations. Through calculating adsorption energy of CsPbI3 passivated by Cl, F and H atoms, it is found that adsorption energy values of CsPbI3 (110) surface passivated by H atoms fluctuate less, they are less sensitive to the adsorption position, and the adsorption is stable. Through calculating surface states of passivation system, it is found that F and H atoms have quite good passivation effect, and the Fermi level of passivation system increases and enters the forbidden band, indicating that the passivation effect is relatively ideal. Passivation effect of Cl atoms are poor, a new shallow acceptor defect states appeared at the bottom of the conduction band. This defect level could trap carriers and weaken the carrier migration ability, which is a disadvantage of Cl passivation system. Through the charge density difference and Bader charges, it is found that the F and H atoms get more electrons from the I atom, which is beneficial to the passivation of the surface states.

Detection of C6H6, CO2, and H2S gases on arsenic (As) and cobalt (Co) doped quantum dots (QDs) nanostructured materials

Abstract Gas sensors exhibit significant potential due to their widespread use in various applications, such as food packaging, indoor air quality assessment, and real-time monitoring of man-made gas emissions to mitigate global warming. The utilization of nanostructured materials for sensor and adsorbent surfaces has seen remarkable growth over time, though substantial efforts are still needed to develop more efficient adsorbents. Consequently, this study investigates the viability of metal-doped quantum dots (QDs) as prospective gas-sensing and adsorption materials. Density functional theory (DFT) calculations employing the 6-311 + G(d,p) basis set and three functionals (B3LYP, B3LYP-GD3(BJ), and ɷB97XD) were utilized for this investigation. Three environmentally and health-significant gases (C6H6, CO2, and H2S) were chosen as adsorbates on arsenic (As) and cobalt (Co) functionalized QDs to assess the performance and sensing capabilities of resulting QD surfaces. The analysis encompassed computation of adsorption energy, thermodynamic properties, non-covalent interactions, natural bond orbital analysis, and other topological aspects for both the surfaces and gases. The outcomes indicate that the GP_As functionalized surface exhibits a lower energy gap, rendering it more reactive and sensitive toward the respective gases (C6H6, CO2, and H2S). Moreover, the calculated adsorption energies of the investigated systems indicate thermodynamic favorability and spontaneity. Notably, our findings suggest that QD_As surfaces possess superior adsorption potential for H2S compared to the other gases examined; nonetheless, all studied QD surfaces demonstrate significant adsorption capacities for C6H6, CO2, and H2S gases.