Adsorption of CO and CO2 interaction with (7,0) AlN nanotubes to enhance sensing capabilities: A DFT approach Na昀椀u Suleiman a, Vitus Apalangya b, Kwabena Kan-Dapaah c, Bismark Mensah a, Van W. Elloh d, Abu Yaya a, Eric K.K. Abavare e,* a Department of Materials Science and Engineering, University of Ghana, CBAS, Ghana b Department of Food Process Engineering, University of Ghana, CBAS, Ghana c Department of Biomedical Engineering, University of Ghana, CBAS, Ghana d Department of Biomedical Engineering, Koforidua Technical University, Koforidua, Ghana e Department of Physics, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana A R T I C L E I N F O Keywords: AlNNT Si-AlNNT CO CO2 Density functional theory (DFT) Nanotubes HOMO–LUMO Sensors A B S T R A C T We performed atomic and electronic structure calculations to examine the adsorption of carbon dioxide (CO2) and carbon monoxide (CO) gases on single-wall (7,0) aluminum nitrides nanotubes (AlNNTs) as gas sensor nanomaterials. We employed local density approximation (LDA) in the frame of density functional theory to elucidate the sensory parameters such as adsorption energy, detection sensitivity and recovery times to evaluate the molecular interactions on the metal oxide surface and their potential applications for gas sensing. The 昀椀ndings suggest that CO2 showed strong adsorption on pristine (7,0) AlNNTs with an adsorption energy of ~ – 23.58 kcal/mol. Although a detection capacity of 96.6 % could be achieved, its recovery time was protracted to about 1.35 days, limiting its ability for rapid sensing material. However, silicon-doped (7,0) AlNNTs displayed moderate CO2 adsorption energy of – 17.56 kcal/mol with sensing potential of 80.2 % and fast recovery time in less than 5.13 s. CO adsorption on pristine (7,0) showed strong interaction but with poor detection and recovery times. Nevertheless, the Si-doped (7,0) showed adsorption energy of ~ – 18.67 kcal/mol and high sensing ca- pacity of about 80.4 % with relatively fast recovery times of approximately 32.64 s, making it promising candidate for CO detector material compared with the pristine nanotubes. In all calculations, the basis set su- perposition error correction factor (BSSE) gave low values for the adsorption energies. 1. Introduction Some gases like air are critical to human life and environmental situations, just as CO and CO2 have economic importance to plants in our environment and human health. One unique characteristics property of CO is that, it is colorless and odorless gas produced by the incomplete combustion of different carbonaceous substances including fuels, gases, wood and others [1,2], partially emitted by exhausts fumes from motor vehicles, power plants, wild昀椀res and incinerator waste plants, but also produced atmospherically by photoreactions on methane, non-methane hydrocarbons and other volatile organic compounds of the air, and in reactions with surface waters and soil [2]. In toxic doses, this gas, emitted as a by-product of combustion of fossil fuels, causes headaches, vomiting and dizziness, and can be fatal [1–3]. Carbon dioxide emissions caused by human activities such as fossil fuel combustion increases the heat trap in the Earth’s surroundings (global warming), and leads to housing and transportation issues [1–5]. High levels of carbon monoxide, according to the World Health Orga- nization (WHO), may lead to coma or death. In the United States, almost 400 people die per year by carbon monoxide poisoning not including those that come from 昀椀res according to the Environmental Protection Agency (EPA) [6–11]. This same challenge associated with CO are similar with CO2 gas as well. According to the Intergovernmental Panel on Climate Change (IPCC), human-induced activities such as fossil fuel combustion are responsible for the observed climate change and CO2 emissions increase as one of the causative agents [12–18]. Prior to the beginning of the 20th century, the atmospheric con- centration of CO2 stood at 280 parts per million (ppm), and now exceeds 400 ppm [16,19–23]. As a result, the Earth is getting warmer with an unusual extreme weather events more frequent [24–32] in recent times. * Corresponding author. E-mail address: eabavare@yahoo.com (E.K.K. Abavare). Contents lists available at ScienceDirect Journal of Physics and Chemistry of Solids journal homepage: www.elsevier.com/locate/jpcs https://doi.org/10.1016/j.jpcs.2024.112537 Received 4 November 2024; Received in revised form 5 December 2024; Accepted 25 December 2024 Journal of Physics and Chemistry of Solids 199 (2025) 112537 Available online 26 December 2024 0022-3697/© 2024 Published by Elsevier Ltd. https://orcid.org/0000-0002-9322-1712 https://orcid.org/0000-0002-9322-1712 mailto:eabavare@yahoo.com www.sciencedirect.com/science/journal/00223697 https://www.elsevier.com/locate/jpcs https://doi.org/10.1016/j.jpcs.2024.112537 https://doi.org/10.1016/j.jpcs.2024.112537 http://crossmark.crossref.org/dialog/?doi=10.1016/j.jpcs.2024.112537&domain=pdf In addition to their monumental effects on both human and environ- mental circumstances, CO and CO2 are catalogues of considerable eco- nomic signi昀椀cance. The costs of addressing health effects of air pollution and adapting to climate change are projected to rise [33–38]. The search for new materials for detection of CO and CO2 is crucial as a consequence a newly emerged class of nanomaterials has entered the arena due to their ubiquitous unique properties is the so-called aluminum nitride nanotubes (AlNNTs). This exceptional nanomaterial has shown to be highly resistant to heat, mechanically robust, chemi- cally inert, with high thermal conductivity, which makes it a material of choice for thermal regulation systems, construction, composites, sen- sors, energy conservation apparatus, and other uses [39]. The AlNNT surface could be created using chemical vapour deposition, chemical etching and electrochemical synthesis techniques [39–44]. Recently, this new emergent material is rapidly developing at high speed, with numerous studies on fabrication, characterization and applications. Research studies are still ongoing to fully understand the fundamental properties and behavior of AlNNTs, as well as to unveil potential ap- plications in industry. The breaking through advances in this subject show encouraging new results which may lay the ground for the feasi- bility of AlNNTs as versatile and high-performance nanomaterials for device application [43–46]. In recent studies, the adsorption behavior of O2 molecules on silicon- doped graphene (C53H18Si) has been explored. Kuzmin and Shainyan (2020) discovered that the adsorption of O2 on silicon proceeded without any barriers, resulting in the formation of exclusively atop in- termediate. The adsorption energy for this process was found to be −2.40 eV. Interestingly, the barrier to dissociation of O2 adsorbed on Si- doped graphene was approximately 16 times lower compared to pristine graphene [47]. In a separate investigation, Zhao et al. (2012) focused on graphene doped with a single Si atom, achieved by replacing one carbon atom with a silicon atom. The adsorption process was studied speci昀椀cally for the doped site. Notably, the only observed adsorption occurred between the oxygen atom of the H2O molecule and the silicon atom. It should be noted that the H2O molecule did not adsorb onto the silicon atom from its hydrogen atoms or other adjacent positions [48]. Additionally, Milad et al. (2020) reported an adsorption energy of −29.92 kcal/mol, which is approximately −1.297 eV, for the interaction between H2O molecules and Si-doped graphene. This 昀椀nding aligns with the previous study conducted by Zhao et al. (2012) [49]. Overall, these 昀椀ndings contribute to the understanding of adsorption processes and pave the way for the development of more ef昀椀cient catalysts and sensors, particularly in the context of CO and CO2 sensing in the air. AlNNTs nanotubes that are doped with other chemical elements also offers another interesting subclass of nanomaterials due to modi昀椀cation of their electronic properties. These AlNNTs have unique characteristics and are expected to 昀椀nd future device applications, especially in sensing [49–54]. Doped AlNNTs (Cu, C and Ti) have been found to enhance signi昀椀cantly the detection of certain gases, for example, HCOH and NH3 [52,54]. Impurities modi昀椀cations can similarly in昀氀uence the electronic properties and tune the bandgap of AlNNTs that make them suitable for gas detection applications. For instance, doping Cu into AlNNTs changes the nanotube properties from n-type to p-type semiconductor, hence enhancing its detection ability. These changes enhance the detection sensitivity and speci昀椀city of certain chemicals [51,55]. Making AlNNTs impure brings along many advantages for sensing applications. Foremost, the electrical properties of AlNNTs are going to change by doping impurities. The conductivity and the bandgap of AlNNTs would ensure that the sensory material could have special interaction with the targeted matter. It is believed that by choosing a suitable dopant and controlling its composition and quantity, these sensing nanomaterials could be 昀椀ne-tuned to detect a particular chem- ical entity [51]. Similarly, impurities generate energy bandgap imper- fections in AlNNTs, and these grow active reaction positions for chemical responses. As a result, this may cause an intense absorption and obvious receptive response to deal with matter than without im- purities. These facilitates AlNNTs dopants absorbing and responding to speci昀椀c chemicals accurately and sensitively due to their impurity generated imperfections in energy bandgap region [49–54]. It should be noted that the dopant type is determined by the nature of the adsorbing molecules. In view of this, impurity doping combined with the superior thermal conductivity and mechanical strength of AINNTs materials, improves signi昀椀cantly the sensing ability through the fusion of two different materials. What is interesting is, doped AlNNTs possess effec- tive sensing ability and stability, which improves prospective sensing materials characteristics to detection and sensing. As a consequence, the search for new morphological adjustment of AlNNTs to improve sensing abilities is crucial for ef昀椀cient device applications. We employ density functional methodology to evaluate the effec- tiveness of both pristine AlNNT and Si-doped AlNNT (7,0) in detecting CO and CO2 gases from atomistic point of view. We summarize the work as follows: (I) introduction (II)computational methodology (III) results and discussion (IV)conclusion. 2. Computational methodology Our simulations are based on the 昀椀rst-principles method in the framework of density functional theory by using the Hohenberg and Kohn [56,57] formalism to calculate the intricate exchange-correlation effects of the many-body electron-electron interactions by the local density approximation (Perdue and Zunger parameterization [58], while nuclear and core interactions are represented by the Vanderbilt ultrasoft pseudopotential (USSD)) [59] scheme and the projected augment wave (PAW) technique to numerically reduce the number of plane waves needed for the convergence. The wavefunction and valence electron density are expanded with plane waves, and the Kohn-Sham orbitals are solved from the self-consistent 昀椀eld (SCF) calculation using the Davidson method of iterative diagonalization in the frame- work of pseudopotential methods. Using a modi昀椀ed Broyden [60] description, the ionic charge density is updated during the SCF cycle. To get the same accuracy for all the calculations, a kinetic energy cut-off of 60 R y was chosen after test. Brillouin zone sampling was done at the Γ-point for structures with 5 x 3 x 5, and the k-point meshes using the Monkhorst Pack grid of the supercell. Structural optimizations were carried out by the Broyden-Fletcher-Goldfarb-Shanno (BFGS) [61] optimization algorithm. All structures were fully relaxed until no atom had Hellman-Feynman forces greater than 0.001 R y/Bohr, and Gaussian smearing with a degauss value of 0.015 eV used. The computations performed using Quantum Espresso package [62,63] and its corre- sponding pseudopotential dataset. The construction of models for the design structures were facilitated using Nanotube Builder [64] and Avogadro [65]. The molecular ge- ometries of the structures were optimized using DFT [66] off-the shelf Quantum Espresso [67] code was used. Eads = Eadsorbate_adsorbent - (Eadsorbate + Eadsorbent) (1) EadsBSSE = Eadsorbate_adsorbent - (Eadsorbate + Eadsorbent) – δBSSE (2) In the given formula, Eads [68] signi昀椀es the adsorption energy, Eadsor- bate_adsorbent refers to the cluster energy, Eadsorbate represents the ground state energy of the geometry-optimized adsorbate molecule. In contrast, Eadsorbent represents the energy of the geometry-optimized adsorbent molecule under investigation. Additionally, the provided EadsBSSE value was adjusted to account for the basis set superposition error (BSSE). To rectify the estimated Eads affected by BSSE, the counterpoise correction (CP) method was applied by incorporating the δBSSE term into the interaction energy equation [69]. The Recovery Time (τ) [70]is an important factor in sensor con- struction since it is affected by the strength of the contact, which in- 昀氀uences the complexity of the adsorption process. A larger negative Eads number indicates a longer recovery period and similarly suggest strong N. Suleiman et al. Journal of Physics and Chemistry of Solids 199 (2025) 112537 2 interaction [71]. τ = vo−1 exp ( −Eads kT ) (3) τBSSE = vo−1 exp ( −Eads BSSE kT ) (4) The variables are τ (recovery time), vo (frequency of attempts), k (Boltzmann’s constant, about 2.0 × 10−3 kcal/mol. K), and T (temper- ature). Experiments show that different photonic frequencies (υ0), thermal energy, and irradiation may be used to desorb molecules [72, 73]. The experiment will use the parameters υ0 = 1012 s−1 and T = 300 K for frequency and room temperature, respectively. The τBSSE is the re- covery time after incorporating the BSSE correction factor. Equation (5) was used to compute the band gap (Eg) between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO): Eg =ELUMO − EHOMO (5) Here, the energy of the LUMO and the HOMO are represented by ELUMO and EHOMO, respectively. To evaluate the nanotube responsive- ness, modi昀椀cations to the energy gap (Eg) were calculated using the expression below: %ΔEg = [(Eg2 −Eg1 ) / Eg1 ] x 100 (6) Where ΔEg represents the change in energy gap, Eg1 signi昀椀es the energy gap of the AlNNTs, and Eg2 denotes the energy gap of the AlNNTs- adsorbate complex. Chemical potential (μ), global hardness (η), and electrophilicity index (ω) are pivotal for understanding the chemical reactivity and interaction stability. These descriptors aid in comprehending the energy equilibrium during charge transfers within a molecules chemical envi- ronment. The electrophilicity index (ω) exhibits a strong correlation with μ and η: ω = μ2/2η (7) The η parameter provides insights into the chemical system’s resil- ience to changes in electron distribution. It is estimated as half of the energy difference between HOMO and LUMO. The chemical potential (μ) is calculated as the average of HOMO and LUMO energies. Fig. 1. Geometry optimized structure of (a) (7,0) AlNNT and (b) Si-(7,0) AlNNT with the bond length measured in Å Fig. 2. The calculated density of state (DOS) and partial density of state (PDOS) for (a) (7,0) AlNNT and (b) Si-(7,0) AlNNT. N. Suleiman et al. Journal of Physics and Chemistry of Solids 199 (2025) 112537 3 3. Result and discussion 3.1. Pristine and Si-doped AlNNT properties We have performed 昀椀rst principles calculations to examine the atomic and electronic structure of pristine (7,0)AlNNT and the corre- sponding Si-doped for the detection and adsorption of CO and CO2 gases. The choice of (7,0) AlN nanotubes over other chiralities is primarily due to their favorable electronic properties, including being a direct band gap that enhances sensitivity to gas adsorption [74]. Additionally, the (7,0) con昀椀guration exhibits optimal stability and reactivity character- istics, making it particularly well-suited for effective sensing applica- tions compared to other chiral forms [75]. For the calculations indicates that the atomic distance between Al and nitrogen N atoms in the (7,0) con昀椀guration is about 1.808 Å, as shown in Fig. 1(a). This value is consistent with the earlier 昀椀ndings by Mahdavifar [76], Abinya [75] groups, and us [77]. As a result of silicon doping shown in Fig. 1(b), the bond length between the Al and N signi昀椀cantly contracted to 1.569 Å. This reduction is a clear sign of the in昀氀uence of the effect of silicon in the structure of the nanotube. Additionally, from Fig. 2 and Table 1, the calculated pristine AlNNT’s band gap (Eg) obtained from the difference between HOMO and LUMO as depicted by the partial density of states was found to be 4.14 eV, which indicates its wide bandgap semiconductor material. Following Si-doping, energy gap reduces to 1.85 eV. This reduction points to the emergence of new electronic states within the AlNNT originating mainly from the p-states of N and Al atoms and likely to modify the electrical and optical behaviour of the AlNNTs. It is observed that, there is not much signi昀椀cant change in the chemical potential (μ) for both the pristine and Si-doped nanomaterials, suggesting that the Si dopant do not have any effect on the chemical potential of the composite system. Similarly, the global hardness (η) experiences a substantial drop of about 1.147 eV after doping between the pristine and the Si-doped AlNNT, implying that doped AlNNT may become more malleable to external forces. It was observed that after doping, electrophilicity index (ω) undergoes a signi昀椀cant increase of about 5.411 eV, suggesting a heightened inclination for the doped AlNNT to participate in chemical interactions. In general, it was observed that, silicon doping has a signi昀椀cant impact on both the physical and chemical properties of AlNNT. The observed changes in bond length, band gap, chemical potential, global hardness, and electrophilicity index collectively indicate that silicon- doped AlNNT could altered electrical conductivity and a heightened reactivity, which may open up new applications for this material in various technological 昀椀elds. 3.2. CO2 adsorbed on (7,0) AlNNT and doped Si-(7,0) AlNNT We analysed the adsorption of CO2 onto aluminium nitride nano- tubes with (7,0) chirality and corresponding Si-doped structure as shown in Fig. 3. The calculated adsorption energy for the pristine AlNNT and Si-AlNNT were ~-23.58 and ~-17.56 kal/mol respectively and their counter adsorption energies with BSSE correction factor were ~-57.23 and ~-36.56 kal/mol respectively. The chemisorption energies deter- mined for the pristine structure was consistent with an earlier 昀椀nding of Mahdavifar groups [78]. The adsorption energy measures the strength of the interacting complexes [79,80]. Therefore, the strong attractive force between the CO2 molecule and the nanotube suggest strong interaction at the molecular level as can be inferred in Table 1 with adsorption energy difference of ~6 kal/mol between the pristine AlNNT and the corresponding Si doped. Perhaps this difference relates to the discernible alteration in the electronic properties between the two structures. As this Table 1 The calculated adsorption energy (Eads), calculated adsorption energy with the BSSE correction factor (EadsBSSE), HOMO and LUMO energies, band gap (Eg), chemical potential (μ), overall hardness (η), electrophilicity index (ω), recovery time (τ), recovery time with the BSSE correction factor (τBSSE) and sensing potential (% Δ Eg) for pristine, Si-doped and the nanotube/gases complexes are provided. Eads is expressed in kcal/mol, τ in seconds, and other energy values are in electron volts (eV). Model Eads EadsBSSE HOMO LUMO Eg % Δ Eg τ τBSSE μ η ω (7,0) AlNNT – – −6.243 −2.104 4.139 – – – −4.174 2.070 4.208 Si-(7,0) AlNNT – – −3.041 −3.387 1.846 – – – −4.214 0.923 9.619 (7,0) AlNNT/CO2 −23.58 −57.23 −6.239 −2.140 4.099 0.966 116,888.864 2.657 × 1040 −4.190 2.050 4.282 Si-(7,0) AlNNT/CO2 −17.56 −36.56 −3.181 −2.816 0.365 80.228 5.132 2.904 × 1025 −3.000 0.183 24.590 (7,0) AlNNT/CO −24.20 −44.32 −6.233 −2.152 4.081 1.401 328,506.603 1.202 × 1031 −4.193 2.041 4.307 Si-(7,0) AlNNT/CO −18.67 −40.54 −3.222 −2.861 0.361 80.444 32.643 2.207 × 1028 −3.041 0.181 25.546 Fig. 3. Geometry optimized structure for (a) (7,0) AlNNT and (b) Si-(7,0) AlNNT interacting with CO2, with the adsorption distance measured in Å. N. Suleiman et al. Journal of Physics and Chemistry of Solids 199 (2025) 112537 4 is demonstrated by the modi昀椀cations in the electronic levels of the HOMO and LUMO between them leading to a minor decrease in the bandgap of about 0.04 eV. However, there was relatively signi昀椀cant difference of about 3.734 eV between the AlNNT/CO2 and Si-AlNNT/CO2. Therefore, the reduced bandgaps between the doped and pristine AlNNTs with CO2 suggest a potential increase in electrical conductivity post-adsorption. These changes re昀氀ect the effect of CO2 adsorptions on the electronic properties of the nanotubes due to the Si dopant. The calculated partial density of state (PDOS) and total density of state (DOS) as shown in Fig. 4 suggest major contribution from N-p state and moderate states from Al-p, Al-s and O-p at the Fermi level for CO2 adsorption on the Fig. 4. The calculated density of state (DOS) and partial density of state (PDOS) for (a) (7,0) AlNNT and (b) Si-(7,0) AlNNT adsorbed with CO2. Fig. 5. The calculated valence charge density distribution for (a) (7,0) AlNNT and (b) Si-(7,0) AlNNT interacting with CO2. The density is represented by the isovalue surface of 25 % of the maximum value. Fig. 6. Geometry optimized structure for (a) (7,0) AlNNT and (b) Si-(7,0) AlNNT interacting with CO, with the adsorption distance measured in Å. N. Suleiman et al. Journal of Physics and Chemistry of Solids 199 (2025) 112537 5 AlNNTs. However, with the Si-doped AlNNTs adsorption of CO2, show strong hybridization exists between Si-p, O-p and Al-p with near disappearance of N-p state. In spite of the strong interaction between Si-AlNNT and CO2, the sensing potential was evaluated to be paltry 0.97 %, as shown in Table 1. This low potential value, coupled with slow recovery time of approxi- mately 116,888 s (~1.35 days) may hinder the nanomaterial for prac- tical usage as a CO2 sensor for device application. However, the Si-doped AlNNT has a sensing potential estimated to be about 80.23 % for CO2 suggesting a viable nanomaterial for the detection of CO2 at the nano scale with impressive recovery time of just about ~5 s underscoring its suitability for rapid sensing devices. When applying the basis set superposition error (BSSE) correction factor, the counter adsorption energies for the pristine AlNNT and Si- AlNNT were approximately −57.23 kcal/mol and −36.56 kcal/mol, respectively. However, the recovery times for the pristine AlNNT and Si- doped AlNNT increased signi昀椀cantly to approximately 2.657 × 1040 and 2.904 × 1025 s. The study also shows that, the chemical potential, global hardness and eletrophilicity index for the Si-AlNNT shows propensity to partici- pate in chemical reactions than the pristine AlNNT following adsorption of the CO2 gas and similar properties could be observed with CO gas adsorption. The valence charge density distribution, in Fig. 5(a) and (b) shows the bonding between the CO2 molecules and the nanotubes with signi昀椀cant charge transfer con昀椀rming the occurrence of these in- teractions, and responsible for the strong adsorption energies observed. 3.3. CO adsorbed on (7,0) AlNNT and Si-(7,0) AlNNT We similarly examined the adsorption of CO onto chiral AlNNT (7,0) and corresponding Si-doped structures as indicated in Fig. 6 with calculated adsorption energy of ~ -24.20 and ~-18.67 kcal/mol for pristine AlNNT and Si-AlNNT structures respectively and their adsorp- tion energies of ~ -44.32 and ~-40.54 kcal/mol when the BSSE correction factor is used. The calculated chemisorption energies were in agreement with Beheshtian [81] reported calculations. The interactions between CO and nanotubes signi昀椀cantly modi昀椀ed the electronic characteristics of the nanomaterials under consideration. The data presented in Table 1 from the recent study illustrates a substantial interaction between CO and the nanotubes. The strength of the interacting complexes depends on the adsorption energy at the molecular level. The difference in adsorption energy between the Fig. 7. The calculated density of state (DOS) and partial density of state (PDOS) for (a) (7,0) AlNNT and (b) Si-(7,0) AlNNT adsorbed with CO. Fig. 8. The calculated valence charge density distribution for (a) (7,0) AlNNT and (b) Si-(7,0) AlNNT interacting with CO. The density is represented by the isovalue surface of 25 % of the maximum value. N. Suleiman et al. Journal of Physics and Chemistry of Solids 199 (2025) 112537 6 pristine and the doped is about ~5.5 kal/mol and this might relate to the relative changes in their electronic properties of the two structures. When the basis set superposition error (BSSE) correction factor was applied, the counter adsorption energies for the pristine AlNNT and Si- AlNNT were roughly −44.32 kcal/mol and −40.54 kcal/mol, respec- tively. In contrast, the recovery times for both the pristine AlNNT and Si- doped AlNNT increased dramatically, reaching approximately 1.202 × 1031 s and 2.207 × 1028 s. The HOMO and LUMO energy difference which is the bandgap en- ergy did not show any appreciable variation between the pristine and the AlNNT/CO composite which is about 0.058 eV. However, the bandgap energy difference between the AlNNT/CO and the Si-AlNNT/ CO complexes is about 3.72 eV when compared. This clearly re昀氀ects the observed changes in the electronic properties of the nanotubes upon CO adsorption as consequence of the Si doping which clearly improves the electrical conductivity after the adsorption. This observation is similar when CO2 gas was adsorbed. The calculated PDOS and DOS for AlNNT/ CO and Si-AlNNT/CO structures are shown in Fig. 7. It is observed that, the major contributing states in the hybridization process originates mainly from the N-p state. We 昀椀nd mixed Al-p and O-p states at the Fermi level with the pristine CO adsorption sites whilst moderate C-p and Si-p states with the Si-doped CO adsorption. This clearly re昀氀ects the electronic structure of the nanotubes upon CO adsorption bonding mechanism. The Si-(7,0) AlNNT demonstrated a high sensing potential of about 80.44 %, with relatively short recovery time of about 32.64 s or (0.56 min) whereas pristine AlNNT showed a rather low sensing potential of 1.40 % and long recovery time of 328,506.0 s (3.80 days) of CO adsorption. These results further support the sensing potential for the Si- (7,0) AlNNT to be used in real-time CO sensing devices, as they can quickly reset after detecting CO. However, (7,0) AlNNT’s sensor responsiveness needs enhancement for practical applications. The chemical potential changes post-adsorption between the AlNNT/ CO and Si-AlNNT/CO showed difference of 1.1 5 eV compared between the pristine AlNNT and the doped Si-AlNNT is marginal 0.02 eV, the former clearly show improve reactivity of the Si-doped nanomaterial. Similarly, global hardness change was observed to be about 1.86 eV with increase in the Si-AlNNT/CO doped compared with the AlNNT/CO. There was sharp in increase in the electrophilicity index of 21.24 eV towards Si-AlNNT/CO with respect to AlNNT/CO and about two-fold when with compared Si-AlNNT. These results suggest an emergence of new chemical states within the nanotube structures due to the doping as illustrated in Fig. 7 (b) and also nanotubes become more malleable and less resistant to external forces after CO adsorptions. The valence charge densities illustration Fig. 8 demonstrates the development of combined states between the CO molecules and the surfaces of the nanotubes with strong bonding. These hybridizations are as a result of the interactions between the CO and AlNNT indicating a sharing or transfer of charges between them. In general, we observed that the interactions of CO with the nano- tubes have been shown to create a strong interacting bond which affects the electronic properties of the nanotubes. Though there is sensing po- tential for the pristine AlNNT, the long recovery time highlights the need for further development to improve the practicality of this nanotubes as sensor. However, the high sensing potential and short recovery time for CO on Si-(7,0) AlNNT out surface suggest Si-(7,0) AlNNT is a promising candidate for CO2 sensing. The observed changes in chemical potential, global hardness, and electrophilicity index, along with the formation of a hybrid state, provide insights into the nature of the CO adsorption on (7,0) AlNNT and Si-(7,0) AlNNT. 4. Conclusion In summary, the computational study delved into the mechanism of CO2 and CO gases adsorption when in contact with pristine (7,0) and Silicon-doped (7,0) AlNNT. The investigation revealed that CO2 adheres strongly to (7,0) AlNNT, which is indicative of its ability to function as a CO2 detector. Nonetheless, the extended time it takes for the sensor to reset could be a drawback for real-world usage. The adsorption of CO2 also alters the electronic structure of (7,0) AlNNT, leading to a reduced band gap and modi昀椀cations to the HOMO and LUMO levels. In a similar way, CO adherence to (7,0) AlNNT was robust, pointing to its suitability as a CO detector, with considerable recovery time suggest the need for improvement. The bond between CO2 and Si-doped (7,0) AlNNT was also strong, accompanied by a narrowing of the band gap and the emergence of novel electronic states. The Si-doped nanotubes demon- strated a strong potential for CO2 detection, bene昀椀ting from a quick recovery time. Moreover, the interaction of CO with Si-(7,0) AlNNT was favorable, leading to signi昀椀cant adsorption and alterations in the chemical potential, global hardness, and electrophilicity index, sug- gesting its viability for CO detection. Analysis of charge density distri- butions provided a deeper understanding of the electronic interactions and charge transfers involved. In short, the study clari昀椀es the potential use of both pristine and Si-doped aluminium nitride nanotubes use for CO2 and CO detection and offers a comprehensive view of their elec- tronic characteristics and their interactions. CRediT authorship contribution statement Na昀椀u Suleiman: Investigation, Formal analysis, Data curation. Vitus Apalangya: Investigation, Visualization, Methodology, Data curation. Kwabena Kan-Dapaah: Conceptualization, Writing – review & editing. Bismark Mensah: Formal analysis, Validation, Software, Writing – review & editing. Van W. Elloh: Methodology, Investigation, Formal analysis. Abu Yaya: Resources, Project administration, Funding acquisition. Eric K.K. Abavare: Writing – review & editing, Writing – original draft, Supervision, Project administration, Formal analysis. Declaration of competing interest The authors declare that they have no known competing 昀椀nancial interests or personal relationships that could have appeared to in昀氀uence the work reported in this paper. Acknowledgement We have performed all calculations with the help of the South Afri- can Centre for High-Performance Computing (CHPC). Na昀椀u, acknowl- edges CHPC for the use of the computing resources. Data availability Data will be made available on request. References [1] E. Green, S. Short, L.K. Shuker, P.T.C. Harrison, Carbon monoxide exposure in the home environment and the evaluation of risks to health - a UK perspective, Indoor Built Environ. 8 (3) (1999) 168–175, https://doi.org/10.1159/000024632. [2] H. 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