Adsorption Of Carbon Monoxide Research Articles

Ordered PtPb/Pt Core/Shell Nanodisks as Highly Active, Selective, and Stable Catalysts for Methanol Reformation to H2

AbstractHerein, we report on unique bimetallic PtPb/Pt core/shell nanodisks consisting of structurally ordered PtPb hexagonal nanoplates as the core and the well‐organized Pt as the shell, as extremely active and selective catalysts towards CH3OH reformation. We found that the created Pt‐Pb nanodisks/C show the composition‐dependent activity with the optimized PtPb0.56 nanodisks/C being the most active for the CH3OH reformation to H2, 5.1 times higher than those of the commercial Pt/C. Significantly, only very limited carbon monoxide (CO) is produced during the CH3OH reformation, which is crucial for the practical application in fuel cells. The PtPb0.56 nanodisks/C is also more active for CH3OH reformation than PtPb hexagonal nanoplates/C and PtPb0.58 nanoparticles/C. X‐ray photoelectron spectroscopy (XPS) results reveal that the high ratio of Pt (0) to Pt (II) in Pt‐Pb nanodisks/C enhances the CH3OH reformation to H2, while the high content of Pb (0) is beneficial for decrease the CO production. Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) of CO adsorption shows that Pt‐Pb nanodisks can promote the activation of CO molecules by forming the carboxylate (CO2δ−) intermediates, leading to the low CO production.

Ultrathin Bi2WO6 nanosheet decorated with Pt nanoparticles for efficient formaldehyde removal at room temperature

Two-dimensional (2D) ultrathin bismuth tungstate (Bi2WO6) nanosheets (BWO-NS) with a thickness of approximately 4.0 nm were synthesized by a one-step hydrothermal method, and decorated with platinum (Pt) nanoparticles (NPs) via an impregnation/borohydride-reduction approach. The as-prepared ultrathin Pt-BWO-NS exhibited superior catalytic activity for removing gaseous formaldehyde (HCHO) at ambient temperature, in comparison with bulk counterpart with Bi2WO6 sheet thickness of tens of nanometers. The ultrathin structure endowed the Pt-BWO-NS sample with larger specific surface area, which can provide abundant surface active sites for HCHO adsorption and facilitate the homogeneous dispersion of Pt NPs. X-ray photoelectron spectroscopy and hydrogen temperature-programmed reduction analyses revealed the interaction between the Bi2WO6 support and Pt species, which is crucial for activating surface oxygen atoms to participate in the catalytic HCHO oxidation process. By conducting in situ diffuse reflectance infrared Fourier transform spectroscopy under different atmospheres, i.e., gaseous HCHO in nitrogen or oxygen (O2), the reaction mechanism and the role of O2 were elucidated, with dioxymethylene, formate and linearly adsorbed carbon monoxide identified as the main reaction intermediates. This study may provide new enlightenment on fabricating novel 2D nanomaterials for efficient indoor air purification and potentially other environmental applications.

The use of metal–organic frameworks for CO purification

Metal organic frameworks (MOFs) as adsorbents present a potentially cost effective and energy saving alternative to current technologies used to purify carbon monoxide (CO), a reagent in numerous industrial processes. This review compares the different mechanisms involved in CO adsorption in MOFs, highlighting the desired chemical and structural features for this process. An outlook on future directions for research on MOFs for CO adsorption is proposed.

Mesoporous alumina with high capacity for carbon monoxide adsorption

Carbon monoxide, CO, is an anthropogenic toxic pollutant and its mixture is easily flammable by heated surfaces and open flames. Thus, developing effective adsorbents with a high uptake capacity to adsorb CO from incomplete burned air and flammable gases containing CO is required. Because nanoporous materials are reported to show high performance as adsorbents, we prepared mesoporous alumina (MA) and used it as the CO adsorbent. MA prepared by the post-hydrolysis method showed pore properties such as a uniform pore size, an interlinked pore system, and a large surface area, as compared to commercial adsorbents (activated carbon, zeolite, and silica powder). Adsorption isotherm test was carried out to evaluate the adsorption performance of the as-prepared MA. In addition, Pd-nanodots were immobilized on the MA to enhance the uptake capacity of CO. MA exhibited six to seven-times higher uptake capacity for CO than commercial adsorbents, and its maximum uptake capacity increased 1.3–3.1 times through Pd-nanodots loading. Although the larger surface area of adsorbents is an important factor for ideal adsorbents, a regular and interlinked pore system of adsorbents was found to be more crucial factor to adsorb CO.

Adsorption of Carbon Monoxide (CO) on ZSM-5 Membrane in Smoking Area

This research aimed to investigate the ability of ZSM-5 in absorbing cigarette smoke to reduce CO level in smoking area. The research method are according to Gao, 2011 and Mukaromah 2014. The results were characterized using x-ray diffraction (XRD), FTR and SEM. The absorbance test was conducted by placing the gauze absorbed into the enclosed space with volume 18.000 cm<sup>3</sup>containing CO from cigarette smoke. The research was reached the stage of inorganic and organic substances leaching and oxidized in electrochemistry in H2SO4 to 20%. Zeolite zsm-5 membrane has the ability to absorb CO with the decline in CO on the highest levels the surface area of 25 cm<sup>2</sup> to the time contact 30 minutes is 0.50 %.

Synthesis of CuCl/Boehmite adsorbents that exhibit high CO selectivity in CO/CO2 separation

We developed nanoporous adsorbent exhibiting unprecedented performance in separation of toxic carbon monoxide (CO). The adsorbent was prepared by dispersing CuCl on mesoporous boehmite via thermal monolayer dispersion route. A key point of the present synthesis is dispersing optimized amount of CuCl on the boehmite at a moderate temperature to maintain the characteristics of the boehmite. We performed a systematic study to reveal that a CuCl/boehmite composite (30wt% CuCl in total) thermally treated at 573K was the best optimized sample for CO separation. The CuCl/boehmite had a high capacity of CO adsorption (1.56mmolg−1) and an exceedingly low capacity of CO2 adsorption (0.13mmolg−1) under 100kPa of each gas at 293K. The CO/CO2 separation factor was 12.4. To the best of our knowledge, this value is the best on record. The achievement of this work is attributed to finding a new type of suitable supporting material: boehmite. The boehmite has a high affinity to CuCl, exhibits excellent dispersion of the CuCl, and achieves a superior CO adsorption capacity. However, it has a weak interaction with CO2. The CuCl/boehmite composite is a promising adsorbent for selective separation of CO from combustion exhaust and industrial off-gas streams.

Low Reynolds number isotope transient kinetic modeling in isothermal differential tubular catalytic reactors

A novel method is presented for modeling steady state isotope transient kinetics of heterogeneous catalytic reactions when the flow regime is laminar and conversion is differential. It is based on a factorization theorem which is deduced from the observation that transport functions fluctuate radially in porous beds. Factorization separates the radial from axial and temporal coordinates of the flow rate and concentration functions. It is shown that in transient tracing with a differential conversion, the radial components of the transport functions in the material conservation equations can be integrated into constant parameters to be determined from experimental data. The method is in particular useful as the knowledge of the radial profile of velocity and other transport functions and parameters are not prerequisites for data correlation. The methodology was successfully applied to the adsorption of carbon monoxide in Boudouard reaction on an alumina supported palladium catalyst. © 2017 American Institute of Chemical Engineers AIChE J, 64: 1317–1329, 2018

Charge-controlled switchable CO adsorption on FeN4 cluster embedded in graphene

Electrical charging of an FeN4 cluster embedded in graphene (FeN4G) is proposed as an approach for electrocatalytically switchable carbon monoxide (CO) adsorption. Using density functional theory (DFT), we found that the CO molecule is strongly adsorbed on the uncharged FeN4G cluster. Our results show that the adsorption energy of a CO molecule on the FeN4G cluster is dramatically decreased by introducing extra electrons into the cluster. Once the charges are removed, the CO molecule is spontaneously adsorbed on the FeN4G absorbent. In the framework of frontier molecular orbital (FMO) analysis, the enhanced sensitivity and reactivity of the FeN4G cluster towards the CO molecule can be interpreted in terms of interaction between the HOMO of CO molecule and the LUMO of FeN4G cluster. Therefore, this approach promises both facile reversibility and tunable kinetics without the need of specific catalysts. Our study indicates that the FeN4G nanomaterial is an excellent absorbent for controllable and reversible capture and release of the CO.

Study of Adsorption and Interaction of H2, O2, and CO on the Surface of Single Gold Nanoparticles and Nickel by Scanning Tunneling Microscopy

Using scanning tunneling microscopy, we have studied the processes of adsorption and interaction of hydrogen, oxygen, and carbon monoxide on the surface of gold nanoparticles and nickel that form singleand bicomponent coatings on graphite. On the gold nanoparticles, the interaction of H2 and CO results in the formation of formyl radicals (HCO•) that get adsorbed on the substrate and are able then to oxidize with oxygen to water and CO2. Nickel nanoparticles coated with an oxide are reduced after sequential exposure to hydrogen and CO. As is established, on a bicomponent gold–nickel coating, the interaction of hydrogen and carbon monoxide also leads to the formation of adsorbed formyl radicals.

BN-C Hybrid Nanoribbons as Gas Sensors

The effects of carbon monoxide (CO) and ammonia (NH3) molecules adsorption on the various composites of boron nitride and graphene BN-C hybrid nanoribbons are investigated using the non-equilibrium Green’s function (NEGF) technique based on density functional theory (DFT). The effects of adsorption with possible random configurations on the average of the density of states (DOS), transmission coefficient, and the current–voltage (I–V) characteristics are calculated. The results indicate that, by embedding armchair graphene nanoribbon (AGNR) with boron nitride nanoribbon (BNNR), the various electronic properties can be observed after gas molecule adsorption. The electronic structure and gap of hybrids system is modified due to gas adsorption, and the systems act like the n-type semiconductor by NH3 molecule adsorption. The hybrid structures due to their tunable band gap are better candidates for gas detecting compared to the pristine BNNRs and AGNRs.

Squaric acid adsorption and oxidation at gold and platinum electrodes

The adsorption and oxidation of squaric acid (3,4-dihydroxycyclobut-3-ene-1,2-dione, H2C4O4, SQA) at platinum and gold electrodes were studied spectroelectrochemically in perchloric acid solutions. Voltammetric experiments demonstrate that reversible adsorption takes place at gold electrodes in the double-layer region. As a difference with platinum electrodes, no dissociative adsorption processes leading to the blocking of the electrode surface are detected. ATR-SEIRAS experiments show potential-dependent adsorbate bands at potentials below 1.20V vs RHE that, according to DFT calculations, can be assigned to adsorbed squarate. For platinum electrodes, the potential-dependent adsorption of squarate anions is coupled with the oxidative stripping of adsorbed carbon monoxide, which is formed upon dissociative SQA adsorption. Bonding of squarate species to the platinum and gold surfaces involves two oxygen atoms in a bidentate configuration, with the molecular plane perpendicular to the metal surface. The ATR-SEIRA spectra obtained for gold electrodes in the SQA oxidation region show bands for adsorbed bicarbonate anions formed from dissolved carbon dioxide molecules. In the case of platinum, distinct bands are observed for adsorbed oxidation products which probably are formed upon opening of the SQA ring.

On the Elusive Link between Adsorbate's Binding Energy and Bond Strength: An Illustration from CO Adsorption on Metal-Doped Graphene

Adsorbates’ binding energy is often used as an indicator of the adsorbate-substrate bond strength. Although one can compute any binding energy, models to gauge bond-strength are developed to rationalize and anticipate it for the rational search for efficient catalysts. Unfortunately, bond-strength alone fails to predict trends in binding energy because, as hinted by models since the 1970s, the binding energy is the outcome of a complex response of the system to the created bond. Therefore further understanding the difference between binding energy and bond strength is essential to catalysts design. Indeed, the adsorbate-substrate bond formation perturbs, not only the geometry of the system, but also the substrate and adsorbate's electronic charge density. Both effects overall reduce the binding energy by an energy attached to such perturbations, the so-called perturbation energy. Here, with the example of carbon monoxide adsorption on metal-doped graphene, we show that such perturbation energy may exceed 1 eV and render an unusual situation: Namely, although the binding energy of CO to the Au-doped graphene indicates that binding does not happen, we find evidence of a strong bond between CO and such substrate. Thus, in this case, the large perturbation energy totally disrupts the equivalency between bond strength and binding energy. Here we propose a method to compute the perturbation energy that bypasses dealing with an excited electronic state of the system.

A DFT study for adsorption of CO on Ni, Pd and Pt atoms doped (7, 0) boron nitride nanotube

ABSTRACTBy using density functional theory calculations, we investigated the structural, electronic and magnetic properties of carbon monoxide (CO) adsorption on the pure, Ni, Pd and Pt doped atoms in zigzag single-walled (7, 0) boron nitride nanotubes (BNNTs). The results indicated that compared to the pure (7, 0) BNNTs, replacing B atom by Ni, Pd and Pt atoms can significantly increase the adsorption energy of CO gas on the BNNTs. The adsorption energies of CO gas on the pure (7, 0) Ni, Pd and Pt doped (7, 0) BNNTs are −0.2013, −1.746, −1.593 and −2.257 eV, respectively. Our results revealed that in comparison with the pure (7, 0) BNNTs, CO gas is chemisorbed on the transition metal doped (7, 0) BNNTs with the appreciable adsorption energy. In addition, it was found that by doping these atoms, band gap energy of the pure (7, 0) BNNTs is considerably decreased. These observations suggested that the Pt doped (7, 0) BNNTs can be introduced as a promising candidate in gas sensor devices for detecting CO gas.

Electrochemical Synthesis of Nanoporous Platinum Nanoparticles Using Laser Pulse Heating: Application to Methanol Oxidation

Nanoporous platinum nanoparticles (NPs) have been proposed as promising electrocatalytic materials. Routes to produce them typically consist of chemical synthesis or selective dissolution of one component of a two-component mix. Here we show that by employing a pulsed laser heating approach during electrodeposition, whereby the electrode/electrolyte interface is continually heated and cooled, NPs with a nanoporous structure can be grown directly on the electrode (boron-doped diamond) surface. Transmission electron microscopy shows the NPs to be composed of loosely packed aggregates of much smaller crystalline particles of size 2–5 nm, with the porosity increasing with increasing deposition overpotential. In contrast, electrodeposition at room temperature (RT) results in particles which show a considerably more compact morphology and fewer higher index crystal facets, as revealed by electron diffraction techniques. Pulsed heating also offers a route toward controlling the monodispersity of the electrodeposited NPs. When applied to the oxidation of methanol, the laser-heated NPs show considerably higher catalytic current densities in comparison to RT-deposited particles. The highest catalytic activity is observed for the most porous NPs produced at the highest overpotential. Interestingly, the ratio of the forward oxidative current to the backward current is highest for those particles deposited under laser-heated conditions but with the smallest overpotential. This suggests that the most catalytically active NPs may also encourage binding of residual adsorbed carbon monoxide and that a compromise must be reached.

A spin transition mechanism for cooperative adsorption in metal-organic frameworks.

Cooperative binding, whereby an initial binding event facilitates the uptake of additional substrate molecules, is common in biological systems such as haemoglobin. It was recently shown that porous solids that exhibit cooperative binding have substantial energetic benefits over traditional adsorbents, but few guidelines currently exist for the design of such materials. In principle, metal-organic frameworks that contain coordinatively unsaturated metal centres could act as both selective and cooperative adsorbents if guest binding at one site were to trigger an electronic transformation that subsequently altered the binding properties at neighbouring metal sites. Here we illustrate this concept through the selective adsorption of carbon monoxide (CO) in a series of metal-organic frameworks featuring coordinatively unsaturated iron(ii) sites. Functioning via a mechanism by which neighbouring iron(ii) sites undergo a spin-state transition above a threshold CO pressure, these materials exhibit large CO separation capacities with only small changes in temperature. The very low regeneration energies that result may enable more efficient Fischer-Tropsch conversions and extraction of CO from industrial waste feeds, which currently underutilize this versatile carbon synthon. The electronic basis for the cooperative adsorption demonstrated here could provide a general strategy for designing efficient and selective adsorbents suitable for various separations.

Assessment of DFT Calculations and Molecular Dynamics Simulation on the Application of Zinc Oxide Nanotube as Hydrogen Cyanide Gas Sensor

In this study, to providing the valuable insights into the develop a novel gas sensor for the detection of hydrogen cyanide (HCN), we have employed the molecular dynamics simulation in order to examine the adsorption of carbon monoxide (CO), nitrous oxide (N2O), nitrogen (N2) and HCN gas molecules on the surface of zinc oxide nanotube (ZnONT). More tendencies of the HCN molecules for the adsorption on the nanotube surface contrary to the other considered gases in the simulation study indicate that ZnONT can be a suitable sensor for the HCN gas molecule. Moreover, the detailed studies about the effect of the HCN adsorption on the electronic properties of ZnONT are performed by the density functional theory (DFT) calculation. The negative values of the adsorption energies (Eads) and the small transferred charge from ZnONT to the gas molecule indicate that the adsorption of the HCN gas on the surface of the nanotube is weak. The atom in molecules (AIM) analysis reveals the partially covalent nature of the intermolecular interaction between HCN gas molecule and the nanotube.

The Influence of CO on Hydrogen Evolution

Poisoning of platinum catalyst due to adsorption of carbon monoxide (CO) severely hinders the hydrogen oxidation-evolution reactions due to loss of electrochemically active surface area and changes to the reaction kinetics on the electrodes.[1,2] This paper presents electrochemical impedance spectroscopy (EIS) data for hydrogen oxidation and evolution in presence of . The system consists of two isolated 10mil diameter platinum electrodes coated with a thin layer of Nafion electrolyte for ionic conduction. Both electrodes are exposed to the same environment. EIS measurements are taken both before and after 6 hours of CO exposure. At the beginning of testing, two distinct semicircles are visible in the Nyquist plots at both low and high potentials ( and ). Following CO poisoning, EIS measurements show a significant increase in the diameters of both semicircles. While the data obtained at high potential () shows an amplification of the original Nyquist plot, the measurements taken at the lower current () have an intermediary curve between the original two semicircles. In this work, we will look to understand the mechanisms that are at work when CO is present during the hydrogen oxidation/evolution reaction. The impedance spectra will be reproduced using an equivalent electrical circuit (EEC) model to examine what circuit elements replicate the measured EIS data and what can be the cause the introduction of the third curve in the spectrum. References N.R. Elezovic, Lj. Gajic-Krstajic, V. Radmilovic, Lj. Vracar and N.V. Krstajic, Electrochim. Acta, 54, 1375 (2009).G.A. Camara, E.A. Ticianelli, S. Mukerjee, S.J. Lee and J. McBreen, 149(6), A748 (2002). Figure 1

(Invited) Direct Formic Acid Fuel Cells Anode Optimization: Flow Fields and Catalysts

Direct formic acid fuel cells (DFAFCs) offer an efficient and compact electrochemical conversion technology to power portable electronic devices ranging from sensors to unmanned surveillance vehicles. Liquid fuel cells are desirable for portable applications due to their ease of liquid refueling and the minimal incorporation of system fail safes for handling, as compared to compressed gasses. Directly compared to other liquid fuels, formic acid has minimal parasitic losses due to (i) efficient anodic overpotentials and (ii) cathodic depolarization due to low fuel crossover.[1]The anodic overpotentials are reduced in the presence of efficient catalysts that enhance the fraction of formic acid that is electro-oxidized via the direct non-strongly adsorbed reaction intermediate pathway,[2] while most liquid fuels are plagued with strongly adsorbed carbon monoxide reaction intermediates that require high parasitic overpotentials. Fig 1 compares the formic acid overpotential on a platinum-ruthenium (PtRu) alloy catalyst through the indirect electro-oxidation pathway and carbon supported platinum catalyst decorated with a submonolayer of bismuth (Pt/C-Bi) promoting the direct electro-oxidation pathway. Two short comings incurred in a DFAFC are (Part 1) durability of the catalyst and (Part 2) efficient removal of the CO2-byproduct.[3] Part 1 – The Bi, at 54% of a monolayer coverage, promotes the direct electro-oxidation pathway by the ‘third-body’ effect and adsorption in the CH-down orientation. Alternative adsorbates to Bi are being sought that are strongly adsorbed to the Pt surface and enhance formic acid electro-oxidation through the direct reaction pathway. Stability of the adsorbate during operation and idle will be a key parameter in down selection. Part 2 – The removal of CO2 is imperative to maintain elevated formic acid concentration both in the anode flow field and at the catalyst interfaces within the 3-dimensional anode catalyst layer. The limited crossover of formic acid to the cathode permits the cell to be operated in the presences of neat fuel concentrations. Previously in the Rice group, it has been shown that DFAFC performance is strongly impacted by catalyst layer porosity via either swelling of the catalyst layer[4] or using a pore former to create larger pore structures in the catalyst layer[5]. As the DFAFC operates under higher loads, additional CO2 must be removed through a typical single serpentine flow field, resulting in non-uniformed fuel distribution at the catalyst interface due to two-phase flow. Recent work on advanced electrically conductive selectively gas permeable anode flow field (SGPFF) designs have resulted in efficient removal of CO2 perpendicular to the active area near the location where it is formed in the catalyst layer.[6] Fig 2 shows the potentiostatic hold performance (0.3V) in a dead-ended flow field operation for a standard flow field vs. the SGPFF using PtRu/C as the anode catalyst. Acknowledgements: We gratefully acknowledge support of this work by the NSF-funded TN-SCORE program, NSF EPS-1004083, under Thrust 2 and the Center for Manufacturing Research at Tennessee Tech University.

N-Shaped Negative Differential Resistance in the Oxidation of Methanol on Platinum in the Absence of Water

The electrochemical oxidation of methanol on platinum has been extensively studied because it is one of the fundamental electrochemical reactions and also because it is an important reaction in fuel cell technology. At the anode of the direct methanol fuel cell, the oxidation reaction occurs in the presence of water: CH3OH + H2O → CO2 + 6H+ + 6e-. (1) It is well known that the oxidation reaction proceeds via a dual path mechanism consisting of indirect and direct paths. The indirect path involves adsorbed carbon monoxide (COad) as a poisoning intermediate, and the direct path involves a non-CO intermediate as a reactive one. It is also well known that the electrode potential spontaneously oscillates when the methanol oxidation is carried out under galvanostatic conditions (see Figure 1c). In general, an N-shaped negative differential resistance (N-NDR) plays an important role in an electrochemical oscillation. On the analogy of the oxidation of formic acid in aqueous solutions [1], it is most likely that the methanol oxidation is suppressed by the adsorbed water. In other words, an N-NDR, which is involved in the direct path of the methanol oxidation in aqueous solution, is attributed to the adsorption of water.Although water plays important roles not only in the N-NDR but also in removal of COad, little studies have been carried out with respect to the methanol oxidation in the absence of water. We then have studied the effect of water content on the methanol oxidation [2]. The study showed that the oxidation produced current without water, and also that the current was larger than that in the presence of water, e.g., 0.1 and 1 M methanol aqueous solutions (see left panels in Figure 1). The removal of COad was observed at high potentials, which was directly confirmed by surface-enhanced infrared absorption spectroscopy. Accordingly, we proposed that the CO desorption was via the reaction: COad + CH3OH → HCOOCH3, (2) and also that the current producing reactions was: CH3OH → HCHO + 2H+ + 2e- (3) or 2CH3OH → HCOOCH3 + 4H+ + 4e-. (4) Surprisingly, the potential oscillation occurred in the absence of water (see Figure 1d), clearly indicating that there existed an N-NDR that was not attributed to the water adsorption. In the presentation, we will provide evidence that reaction (4) preferentially occurs when water is absent and also will propose an NDR-inducing factor other than the adsorbed water. REFERENCES [1] T. Gojuki, Y. Numata, Y. Mukouyama, H. Okamoto, Electrochimica Acta, 129, 142-151 (2014). [2] H. Okamoto, T. Gojuki, N. Okano, T. Kuge, M. Morita, A. Maruyama, Y. Mukouyama, Electrochim . Acta, 136, 385-395 (2014). This work is partially supported by Research Institute for Science and Technology of Tokyo Denki University under Grant Q16K-02. FIGURE CAPTION Figure 1 (a and b) Voltammograms for the oxidation of methanol at a sweep rate of 0.1 V/s, and (c and d) time course of electrode potential measured under galvanostatic conditions. The concentration of methanol is (top) 0.1 and (bottom) 25 M. Figure 1

Toxic CO detection by Li-encapsulated fullerene-like BeO

We report adsorption energies, structures, energy gap (E g), charge transfer, and electronic properties of carbon monoxide (CO) on primary, cation Li-, Li-, and two Li-encapsulated fullerene-like beryllium oxide (Be16O16, Li+@Be16O16, Li@Be16O16, and 2Li@Be16O16, respectively) for several adsorption states. The results have been interpreted by DFT calculations. The presented evidence shows that the CO molecule is not strongly adsorbed on the fullerene-like Be16O16 leading to energy release of − 0.17 to − 0.4 eV while its electronic properties did not show significant change. Li+@Be16O16, Li@Be16O16, and 2Li@Be16O16 can adsorb carbon monoxide more strongly than their pristine fullerene-like Be16O16. The energy gap (E g) of the Li@Be16O16 and 2Li@Be16O16 significantly decreased from 3.51 and 2.88 to 2.98 and 2.26 eV, upon the CO adsorption corresponding to the most stable configurations, respectively. It was also shown that the electrical conductance of the Li@Be16O16 and 2Li@Be16O16 may be increased after the CO adsorption. It was found that the electronic properties of Li@Be16O16 and 2Li@Be16O16 are sensitive to the presence of CO molecule.