Coadsorption Of H2 Research Articles

Sensing of volatile pollutants on reduced graphene oxide-polypyrrole composite: DFT investigation.

Air pollutants generated from volatile toxic chemicals pose significant public health concerns. Density functional theory (DFT) computations were used in this research to explore the efficiency and mechanism of harmful gas sensing over the reduced graphene oxide-polypyrrole (rGO-PPy) composite. Volatile molecule sensing was investigated for the NH3, H2CO, CH3OH, and C2H5OH gas molecules over three PPy orientations on the rGO substrate. Results showed that PPy orientation over rGO plays a crucial role in the sensing efficiency of the investigated gas molecules. The rGO-PPy composite, with PPy in a vertical orientation, demonstrated higher stability and enhanced sensing than other orientations. The results indicate that the strong hydrogen bonding of NH3 and CH3OH with both PPy and rGO significantly enhanced the sensing of these gas molecules on rGO by influencing the charge transfer with adsorption energy values of - 0.84 and - 0.92 eV, respectively. The lack of a direct hydrogen bonding with rGO and the weak hydrogen bonding with PPy caused a weak adsorption of H2CO and C2H5OH over rGO as indicated by the adsorption energy values of - 0.60 and - 0.78 eV, respectively. Selectivity analysis for the NH3 and C2H5OH gas molecules showed that NH3 can maintain hydrogen bonding with PPy in the presence of C2H5OH while C2H5OH cannot sustain this interaction. This study highlights the importance of the structural and electronic properties of the rGO-PPy composite in volatile pollutant sensing, providing insights for designing high-performance gas sensors.

Nb2CO2 as a promising sensor and adsorbent to capture H2CO gas

This paper investigated the potential application of the Nb2CO2-MXene structure as a sensor or adsorbent for formaldehyde (H2CO) in industrial and residential environments. The study utilized the first-principles method based on density functional theory (DFT) to explore the adsorption of formaldehyde on pristine, O-vacancy defected, and transition metals (TMs: Ti, Fe, Co, Ni, Y, and Mo) doped Nb2CO2 structures. The results indicated that the original Nb2CO2 structure weakly adsorbed formaldehyde, with large adsorption distance, small adsorption energy, and low charge transfer. Interestingly, the O-vacancy defect transformed the H2CO adsorption mechanism into chemical adsorption, significantly increasing the adsorption stability. Adding TM-dopants, such as Ti, Fe, and Y, enhanced the interaction between the doped substrates and H2CO, while the effect of Co, Ni, and Mo dopants was insignificant. Further analysis of parameters such as adsorption energy, charge transfer, and magnetism revealed that the Y–VNb2CO2 substrate had good adsorption capacity and stable binding strength with formaldehyde molecules and good stability at room temperature. In addition, the adsorption capacity of Y–VNb2CO2 was explored, and obtained results demonstrated the potential of Y–VNb2CO2 as a formaldehyde gas adsorbent at room temperature. In summary, this study establishes an effective gas adsorbent material for H2CO based on MXenes.

Molecular simulation on H2 adsorption in nanopores and effects of cushion gas: Implications for underground hydrogen storage in shale reservoirs

Hydrogen (H2), a renewable and clean energy source, plays an important role in the implementation of a low-carbon economy; however, hydrogen storage is challenging. Underground hydrogen storage (UHS) in shale reservoirs is a potential option for large-scale and long-term storage of H2. In this work, we used Grand Canonical Monte Carlo (GCMC) simulations to investigate the adsorption of pure H2 and H2 mixtures with CH4 or CO2 in kerogen and montmorillonite (MMT) nanopores under storage conditions. We found that pure H2 is more strongly adsorbed on kerogen, resulting in higher excess adsorption and consequently larger storage capacities. In the presence of CH4, H2 adsorption on kerogen is gradually weakened, indicating a stronger affinity between CH4 and kerogen surfaces. In contrast, co-adsorption of H2 and CH4 occurred on MMT surfaces. Moreover, H2 was almost completely desorbed by CO2, resulting in higher CO2 adsorption and selectivity (compared to CH4). Consequently, CH4 or CO2 can be used as the cushion gas as it greatly reduces the surface adsorption of H2, which is favorable for the retrieval of H2. Due to the stronger competitive adsorption ability, CO2 might perform better than CH4 in producing higher-purity H2. However, the presence of cushion gas significantly reduces H2 storage capacity, especially in smaller pores (<2 nm). This study provides important insights into H2 adsorption mechanisms and cushion gas effects in depleted shale reservoirs, thus helping to implement an industrial-scale hydrogen economy.

Co-adsorption of H2+nCO+mO2 on α-Fe (110): Effect on hydrogen adsorption, dissociation and diffusion

Hydrogen enriched compressed natural gas contains CO and O2 impurities, which have a coupling effect on hydrogen adsorption, dissociation and diffusion. First principles plane wave calculations have been used to study the co-adsorption and mutual interaction of H2+nCO + mO2 on Fe (110) plane. The results show that it’s easier for pre-adsorbed nCO + mO2 to form high surface coverage compared with pre-adsorbed nCO or mO2. The CO and O2 increased H2 dissociation barrier (Edis−b), and high coverage of nCO, mO2 and nCO + mO2 increased the hydrogen dissociation activation energy (Edis). With the coverage increased, the diffusion barrier (Edif) of H atom into Fe (110) decreased from 1.01eV to 0 by nCO and increased from 1.01eV to 2.14eV by mO2. The Edif was controlled by CO under low coverage and was controlled by O2 under high coverage when nCO + mO2 pre-adsorbed: the deformation charge density and state density analysis show that in H2+nCO + mO2 system, H atom is in an electron gain state at low coverage, which is similar to H in pre-adsorbed nCO, and H is in an electron loss state at high coverage, which is similar to H in pre-adsorbed mO2.The Edif probably related to the charge interaction of Hx− and Hy+ with Fez+.The C, O and H formant peaks from density of states show the influence of C and O on hydrogen invasion in orbital energy.

Beryllium oxide fullerene-like as a highly efficient sensor for formaldehyde: a DFT inspection

In tropospheric hydrocarbon oxidation triggered by the OH radical, formaldehyde (H2CO) is an essential reactive intermediate product. because of its toxicity and volatility, formaldehyde is harmful to human health. Therefore, formaldehyde removal is important for environmental pollution study. For multiple adsorption states, we present the adsorption energies, structures, energy gap (Eg), charge transfer, and electronic characteristics of formaldehyde (H2CO) on primary cations Li+, Li-, and two Li-encapsulated fullerene-like beryllium oxides (Be12O12, Li+@Be12O12, Li@Be12O12, and 2Li@Be12O12, respectively). By using DFT calculations, the results have been interpreted. The results show that the H2CO molecule weakly adsorbs to fullerene-like Be12O12, resulting in an energy release of around −0.38 to −0.14 eV and no substantial changes to its electrical characteristics. Compared to pure fullerene-like Be12O12, the H2CO adsorption properties of Li+@Be12O12, Li@Be12O12, and 2Li@Be12O12 are significantly improved. With the addition of H2CO, the most stable configuration energy gaps (Eg) shrank from 3.49 to 2.96 eV in the Li@Be12O12 and 2Li@Be12O12 samples. Additionally, it was demonstrated that following H2CO adsorption, the electrical conductance of Li@Be12O12 and 2Li@Be12O12 may be enhanced. The presence of H2CO molecules affects Li@Be12O12 and 2Li@Be12O12.

First-principles calculations on CO2 hydrogenation to formic acid over a metal-doped boron phosphide

Converting greenhouse gasses into value-added products are a promising approach to protect the environment. The aim of this work is to design new path which can reduce the use of catalysts for CO2 hydrogenation and further broaden the range of applications of boron phosphide (BP) based materials. The (DFT) was used to investigate the adsorption of H2 and CO2 and their co-adsorption on a transition metal-doped hexagonal BP (M-BP with M = Al, Fe, Co, Ni, Cu, Zn, Pd and Pt). After comparing the binding strength of M-BP to H2 and CO2, Fe-, Co- and Ni-doped BP showed the great potential as catalyst for CO2 hydrogenation. The catalytic mechanism of CO2 hydrogenation reaction was investigated in detail subsequently. It was found that the reaction proceeds through three feasible pathways: (i) path-1 (route A and B starting with the initial co-adsorption of H2 and CO2, where H2 is chemically adsorbed on M-BP, (ii) path-2 starting with the dissociation of H2, (iii) path-3 (route C and D) which starts with the co-adsorption of CO2 and H2, where the CO2 is chemically adsorbed on M-BP. Among them, Fe-BP catalyzed CO2 hydrogenation through path-1 (route B) possesses the smallest energy barrier of (0.19) eV which means that the reaction could be realized at room temperature. Furthermore, in comparison with already reported common CO2 hydrogenation catalysts, Fe-BP can be classified the high quality catalyst with very low energy barrier. These theoretical outcomes might be helpful in the removal and conversion of CO2 into chemical goods with additional value in real-world applications.

Adsorption performance of TM doped (TM = Fe, Ni, Cr and Zn) silicon carbide nanotubes towards formaldehyde: a DFT-M06-L study

In this work, the adsorption of formaldehyde (H2CO) on the surface of transition metal-doped silicon carbide nanotubes (TM-SiCNTs; TM = Fe, Ni, Cr and Zn) were scrutinised by using M06-L meta-generalised gradient approximation (m-GGA) exchange–correlation functional. Two types of TMSi–SiCNTs and TMC–SiCNTs doped nanostructures were found on the potential energy surfaces. The obtained results indicate that the TMSi–SiCNTs are more stable than TMC–SiCNTs. The adsorption energies of H2CO on the TM doped SiCNTs are computed to be in the range of −0.55 to −2.52 eV. The sequence of H2CO adsorption energies on the metal-doped silicon carbide nanotubes are H2CO-CrC-SiCNT > H2CO-FeC-SiCNT > H2CO-FeSi-SiCNT > H2CO-CrSi-SiCNT > H2CO-NiC-SiCNT > H2CO-ZnC-SiCNT > H2CO-NiSi-SiCNT > H2CO-ZnSi-SiCNT. In comparison with the pure SiCNT, the HOMO–LUMO gap decreases and electrical conductance increases. The change in the HOMO–LUMO gap of NiC-SiCNT is predicted to be greater than those of others. Therefore, the NiC-SiCNT is predicted to be more sensitive than other metal-doped NTs to H2CO gas. These results give new insights into the applications of TM-SiCNTs materials in H2CO gas sensing.

Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS2: A First-Principles Calculation.

Based on the first principles of density functional theory, the adsorption behavior of H2CO on original monolayer MoS2 and Zn doped monolayer MoS2 was studied. The results show that the adsorption of H2CO on the original monolayer MoS2 is very weak, and the electronic structure of the substrate changes little after adsorption. A new kind of surface single cluster catalyst was formed after Zn doped monolayer MoS2, where the ZnMo3 small clusters made the surface have high selectivity. The adsorption behavior of H2CO on Zn doped monolayer MoS2 can be divided into two situations. When the H-end of H2CO molecule in the adsorption structure is downward, the adsorption energy is only 0.11 and 0.15 eV and the electronic structure of adsorbed substrate changes smaller. When the O-end of H2CO molecule is downward, the interaction between H2CO and the doped MoS2 is strong leading to the chemical adsorption with the adsorption energy of 0.80 and 0.98 eV. For the O-end-down structure, the adsorption obviously introduces new impurity states into the band gap or results in the redistribution of the original impurity states. All of these may lead to the change of the chemical properties of the doped MoS2 monolayer, which can be used to detect the adsorbed H2CO molecules. The results show that the introduction of appropriate dopant may be a feasible method to improve the performance of MoS2 gas sensor.

Enhancing energy storage efficiency of lithiated carbon nitride (C7N6) monolayers under co-adsorption of H2 and CH4

There is a great interest in the design of innovative concepts and strategies of nitrogen rich carboneous materials for exploring their hydrogen (H2) storage properties. Methane (CH4) storage can be an alternative to H2 because the combustion energy of the former is around three times higher than the latter. However, strong inter-molecular repulsion between the CH4 molecules is a major bottleneck to achieve a high gravimetric density. In this study, we use first principles density functional calculations to investigate the coadoption of H2 and CH4 on Li decorated carbon nitride (Li–C7N6) monolayer. The repulsion between CH4 molecules has been avoided by keeping them in asymmetric configuration whereas the repulsion between CH4–H2 is in moderation due to the exploitation of open Li doped sites on C7N6 surface. Though Li–C7N6 has a lower H2 or CH4 storage capacity due to weak van der Waals interactions, the capacity could be doubled with a novel strategy of co-mixing of H2 with CH4 which results into a significantly high gravimetric density of 8.1 wt%. This clearly shows that the CH4–H2 co-mixing strategies have the potential to further propel the prospects of C7N6 monolayers for reversible clean energy storage applications.

Theoretical insight into two-dimensional M-Pc monolayer as an excellent material for formaldehyde and phosgene sensing

Design of the good-performance materials for detecting or removing the toxic formaldehyde and phosgene gases is extremely meaningful to environmental conservation and human health. In this work, the density functional theory calculations were employed to investigate the adsorption behaviors and electronic characteristics of H2CO and COCl2 on the pristine and metal doped phthalocyanine monolayers (M-Pc, M = Al, Cr, Mn, Fe, Co and Ni). The results show that the H2CO is dissociation-chemisorbed on pristine Pc monolayer, while the COCl2 molecule is parallelly physisorbed on it, and the inappropriate adsorption strength restrict its application in gas sensor. While doping Al, Cr and Fe atoms into Pc sheet could efficiently regulate the adsorption ability of these two gas molecules, reaching the adsorption energy of −1.26 to −0.63 eV. The origin of strong interactions between gas molecules and Al/Cr/Fe-Pc monolayer are revealed by the analysis of density of state, charge density difference and Mulliken charge. Additionally, the H2CO adsorption results in the obvious change of electrical conductivity and magnetism for Cr-Pc monolayer, and the recovery time of H2CO molecule is predicted to be 0.04 s at room temperature. Therefore, the Cr-Pc monolayer could be a sustainable gas sensor for H2CO detection with excellent selectivity and sensitivity.

Stable CO/H2 ratio on MoP surfaces under working condition: A DFT based thermodynamics study

By performing a systematic DFT calculation and applying the atomistic thermodynamics analysis, the adsorption configurations, stable concentrations of nCO + mH2 co-adsorption on three representative MoP surfaces [(101), (001)-Mo and (001)-P] were investigated. Our results show that CO adsorbs much stronger than dissociative H2 on (101) and (001)-Mo surfaces but competitively with dissociative H2 on the (001)-P surface, and the hydrogen saturation coverage decreases with increasing CO pre-coverage. Ab initio atomistic thermodynamics analysis indicates the quite different CO and H2 co-adsorption manners on three surfaces under syngas atmosphere, i.e., at the equilibrium co-adsorption state, the Mo/P-terminated (101) surface and the Mo-terminated (001) surface have more versatile surface CO and H2 ratios, which are entirely different from that in the gas phase. However, the P-terminated (001) surface has only hydrogen adsorption at a wide range of conditions, which plays a role of hydrogen reservoir. Such investigations reveal that surface CO/H2 ratio could be altered by manipulating the pressures of the gas phase and temperatures, which would be beneficial to modify the syngas conversion reactivity as well as different product distributions on solid catalyst surfaces.

Tuning the electronic and magnetic properties of Mn-doped graphene by gas adsorption and effect of external electric field: First-principles study

The effect of gas molecule (H2CO, NO, NO2, O2 and SO2) adsorption on the electronic and magnetic properties of Mn-doped graphene (MnG) is investigated by first-principles calculations in the framework of density functional theory (DFT). Our study reveals that after H2CO, NO, NO2 and SO2 adsorption, MnG transforms from half-metal to semiconductor, and this transformation indicates that MnG’s conductivity is changed significantly. Meanwhile, O2 adsorption has no influence on MnG’s original electronic property. Therefore, the substrate of MnG is highly sensitive to H2CO, NO, NO2 and SO2. The reconfiguration of electron distribution caused by gas adsorption dramatically alters the spin polarization distribution of the combined system, that is, NO2 and H2CO adsorption leads to local spin polarization, whereas O2, NO and SO2 adsorption result in complete spin polarization. In addition, the external electric field (E-field) is varied from −0.50 V/Å to +0.50 V/Å then applied to the adsorption system. A strong interaction is observed between gas and MnG with a positive E-field as reflected in the enhancement of adsorption energy. The interaction is obviously weakened by introducing the E-field in the negative direction. Hence, the adsorption strength and sensitivity of gas on MnG can be effectively tuned by the E-field. The results can serve as useful references for the design of graphene-based gas sensor.

Hydrogenation of CO2 to formic acid on the single atom catalysis Cu/C2N: A first principles study

Abstract C2N monolayer has been proved to catalyze some important reaction, such as CO oxidation and N2 reduction reaction efficiently due to the periodic porous structure and the electron enrichment on nitrogen atoms. However the catalytic performance of C2N in CO2 reduction still needs comprehensive investigation. In this work, the potential of Cu atom embedded C2N monolayer (Cu/C2N), as a single-atom catalyst (SACs) for hydrogenation of CO2 to formic acid, has been evaluated by the first-principles calculations. The computational results show that the reaction can proceed via two feasible mechanisms, named as path I and path II, which start from the initial co-adsorption of H2 and CO2 on Cu/C2N (H2 + CO2@Cu/C2N) and H2 adsorption on Cu/C2N (H2@Cu/C2N), respectively. Path II exhibits the obvious superiority due to the low barrier all through the whole channel. The highest energy barrier in path II is only 0.53 eV, which means that CO2 hydrogenation to formic could be realized on the Cu/C2N at the room temperature. The high activity of the single atom catalyst Cu/C2N implies the potential application in the industrial CO2 hydrogenation. This study also promotes a new path to design catalysts for the reduction of CO2 and further broadens the range of applications for C2N-based materials.

Theoretical insights into hydrogenation of CO2 to formic acid over a single Co atom incorporated nitrogen-doped graphene: A DFT study

The catalytic hydrogenation of CO2 molecule over a single Co atom incorporated nitrogen-doped graphene is investigated using dispersion-corrected density functional theory calculations. It is found that a Co adatom can be effectively stabilized over a mono- or di-vacancy defective nitrogen-doped graphene due to strong hybridization between the Co-3d and N-2p states near the Fermi level. The high energy barrier for the diffusion of Co atom suggests that the resulting structures are stable enough to be used in the hydrogenation of CO2. Our results indicate the Co atom incorporated over a mono-vacancy defective nitrogen-doped graphene (CoN3-Gr) has a large tendency to activate H2 and CO2 molecules due to localization of a relative large positive charge on the Co atom. The hydrogenation of CO2 over CoN3-Gr starts with the coadsorption of H2 and CO2, followed by the formation of a formate (HCOO) intermediate. This needs an activation energy of 0.31 eV, which indicates it can easily proceed at ambient temperature. In the next step, the HCOO moiety is converted to HCOOH by overcoming an energy barrier of 0.51 eV. Our results indicate that the formation of side products, i.e. CO and H2O, is almost impossible or proceeds with great difficulty due to the corresponding large activation energy. The results of this study suggest that CoN3-Gr can be regarded as a highly active and promising catalyst for hydrogenation of CO2 at room temperature.

Theoretical investigation of selective hydrogenation of 1,3-butadiene on Pt doping Cu nanoparticles

Recent results confirm that a single-atom Pt alloy effectively catalyzes hydrogenation of 1,3-butadiene. Here the C4H6 hydrogenation mechanisms on Pt doping Cu nanoparticles are studied using density functional theory simulations. The simulation results indicate that H2 dissociation on the surfaces of pure Cu is impossible at room temperature. However, the structure of Pt-doped Cu makes hydrogen decomposition process easier. The combination of H2 and C4H6 on the Pt single-atom site is possible since the corresponding reaction barrier values are less than 0.71 eV. The generated 1-C4H8 or 2-C4H8 molecule can not be co-adsorbed with H2 on the Pt single-atom site. Even if H2 is pre-decomposed as hydrogen atoms, they also can not react with C4H8 on the Pt single-atom site at room temperature since the corresponding reaction barrier values are more than 0.90 eV. The co-adsorption of H2 and C4H8 on Pt diatomic sites is probable, and the further saturated hydrogenation to generate C4H10 is promising due to a small reaction barrier (∼0.66 eV).

A Quantum Mechanical Analysis of the Electronic Response of BN Nanocluster to Formaldehyde

It has been previously demonstrated that the electronic properties of pristine BN nanotubes and graphene-like sheets are not sensitive toward presence of H2CO gas. Here, the adsorption of H2CO on the external surface of B12N12 nano-cage is studied using X3LYP and Minnesota density functional calculations. Three different adsorption behaviors were found including physisorption, chemisorption, and chemical functionalization. Gibbs free energy changes at room temperature and 1 atm pressure is in the range of -0.07 to -2.00 eV (X3LYP). The HOMO-LUMO energy gap of the cluster dramatically decreases after the H2CO chemisorption. Thus, B12N12 nanocluster may be used in gas sensor devices for H2CO detection.

Influence of the oxide support reducibility on the CO2 methanation over Ru-based catalysts

Catalysts consisting of 5wt.% ruthenium dispersed on four different metal oxide supports were synthesized with single-step flame spray pyrolysis and assessed for the hydrogenation of CO2. The chosen supports covered a variety of characteristics expected to alter the catalytic performance, ranging from amphoteric and irreducible Al2O3, to amphoteric and reducible ZnO and MnOx, to basic and reducible CeO2. For the pristine metal oxide supports, the catalytic activity correlated with the oxide basicity and ZnO showed the highest CO2 conversion. However, CO formation through the reverse water-gas shift reaction dominated over the CO2 methanation due to a lack of H2 dissociation sites. The addition of Ru created such H2 dissociation sites and a significant increase in CO2 conversion and CH4 selectivity was observed. Combining the results of H2 temperature-programmed reduction, quantitative H2 and CO chemisorption, in situ DRIFTS, and the CO2 hydrogenation reaction kinetics revealed that the Ru coverage with CO decreased with the support reducibility. For the irreducible Al2O3 support, the Ru particles were quasi-saturated with CO at low temperatures and the reaction was limited by the competitive Langmuir-type co-adsorption of H2. The ZnO support lead to the lowest Ru-CO coverage associated with a weak CO adsorption and the reaction was dominated by the reverse water-gas shift reaction. CeO2 showed a Ru-CO coverage in between Al2O3 and ZnO, which ensured the presence of H2 dissociation sites while the Ru-CO adsorption strength remained sufficiently high.

A DFT study of H2CO and HCN adsorptions on 3d, 4d, and 5d transition metal-doped graphene nanosheets

The binding of 3d (Sc, Ti, V), 4d (Y, Zr, Nb), and 5d (La, Hf, Ta) transition metals on graphene nanosheet (TM–GNS) with hydrogen-terminated edges and the adsorption of H2CO and HCN molecules on the pristine and TM-doped GNSs were theoretically studied using a density functional theory method. The calculation showed that all TM atoms had strong binding with GNS, in which the Ta atom displayed the strongest interaction with GNS. The H2CO and HCN molecules showed much stronger adsorption on the TM–GNSs than that on the pristine GNS. The H2CO showed stronger interactions with TM–GNSs than that of HCN, in which the Ta-doping displayed the strongest interactions between the GNS and H2CO or HCN. The adsorption interactions induced dramatic changes of TM–GNS electronic properties. The results revealed that the adsorption strength and sensor ability of GNS can be greatly improved by introducing appropriate TM dopants. Therefore, TM-doped GNSs are suitable for application in H2CO and HCN storage and sensor.

Adsorption and decomposition of formaldehyde on the B12N12 nanostructure: a density functional theory study

Minnesota functionals computations DFT/M06-2X is carried out to study the adsorption and breakdown of formaldehyde (H2CO) on the top of a boron nitride nanostructure, B12N12, BNn. Two chemical and physical adsorption types and two reaction routes are recognized. The electrical properties of the nanostructure can be changed when the adsorption of H2CO occurs on the top of BNn. The routes of H2CO dissociation via breaking of the C–O and C–H bonds are investigated. For the H2CO dissociation on the top of B12N12, the rate determining step follows the reaction CH2O → CHO + H. The computations suggest that the C–H bond cleavage is the most desirable route on the top of BNn.

DFT study on the chemical sensing properties of B24N24 nanocage toward formaldehyde

It has been previously shown that the toxic formaldehyde gas (H2CO) cannot be detected by pristine BC2N, carbon, and BN nanotubes, BC3 nanosheet and graphene. Herein, density functional theory calculations were employed to investigate the electronic and structural behavior of a pristine B24N24 nanocluster toward H2CO molecules. It was found that [4,6] BN bonds of the nanocluster are the most favorable sites for the H2CO adsorption, compared to the [4,8], and [6,8] ones. When an H2CO molecule is adsorbed on a [4,6] BN bond, an energy of about 16.40kcal/mol is released and the HOMO-LUMO gap of the cluster is decreased from 6.45 to 2.98eV. Thus, the electrical conductivity of the cluster is significantly increased, indicating that it can produce an electronic noise at the presence of H2CO molecules. Increasing the number of adsorbed H2CO molecules, the electrical conductivity more increases. The recovery time for the H2CO from the surface of B24N24 is calculated to be very short (∼1.02s). Also, the UV–vis spectrum shows that the λmax of the B24N24 shows a large redshift upon the adsorption process and transfers from the UV to the visible region.