Poor Thermal Stability Research Articles

High-Performance Azo Cathodes Enabled by N-Heteroatomic Substitution for Zinc Batteries with a Self-Charging Capability.

Redox-active azo compounds are emerging as promising cathode materials due to their multi-electron redox capacity and fast redox response. However, their practical application is often limited by low output voltage and poor thermal stability. Herein, we use a heteroatomic substitution strategy to develop 4,4'-azopyridine. This modification results in a 350 mV increase in reduction potential compared to traditional azobenzene, increasing the energy density at the material level from 187 to 291 Wh kg-1. The introduced heteroatoms not only raise the melting point of azo compounds from 68 °C to 112 °C by forming an intermolecular hydrogen-bond network but also improves electrode kinetics by reducing energy band gaps. Moreover, 4,4'-azopyridine forms metal-ligand complexes with Zn2+ ions, which further self-assemble into a robust superstructure, acting as a molecular conductor to facilitate charge transfer. Consequently, the batteries display a good rate performance (192 mAh g-1 at 20 C) and an ultra-long lifespan of 60,000 cycles. Notably, we disclose that the depleted batteries spontaneously self-charge when exposed to air, marking a significant advancement in the development of self-powered aqueous systems.

Preparation of MAZ-Type Zeolite with High Silica.

The Si/Al molar ratio of MAZ aluminosilicate zeolite prepared by the direct hydrothermal method is generally less than five, thus giving rise to poor thermal and hydrothermal stability for this low-silica zeolite. With the purpose of enhancing the Si/Al molar ratio of MAZ zeolite, post-synthesized methods including acetic acid treatment and steaming treatment, as well as interzeolite transformation from FAU zeolite, were employed to prepare MAZ zeolite with high silica. It was found that steaming treatment was more effective in increasing the Si/Al molar ratio in comparison with acetic acid treatment, affording a maximum Si/Al molar ratio of 16.9 along with a preserved crystallinity of approximately 75%. Additionally, high-silica MAZ zeolite with a Si/Al molar ratio of up to 7.3 was also capable of being directly hydrothermally synthesized using interzeolite transformation from FAU zeolite.

Thermal stability and pyrolysis mechanism of decamethyltetrasiloxane (MD2M) as a working fluid for organic Rankine cycle

The thermal stability of working fluids is a crucial property studied in the selection of organic Rankine cycle fluids, as they may undergo decomposition at elevated temperatures. In previous studies, siloxanes have been identified as promising choices for ORCs. However, research on the thermal stability of siloxanes in ORCs has been relatively limited. This study investigates the thermal stability and pyrolysis mechanism of MD2M through a combination of experiment, DFT simulation, and ReaxFF-MD calculation. The experiment revealed that MD2M exhibits poor thermal stability, with a decomposition rate of approximately 1.82 % at 200 °C in 72h. Consequently, it is unsuitable for operating in ORCs at temperatures of 200 °C and above. The primary gas products in the pyrolysis of MD2M include CH4, C2H6, C2H4, CO, and CO2, among others. ReaxFF-MD and DFT elucidated the thermal decomposition mechanism of MD2M. The Gibbs free energy barriers for Si–C bond cleavage reactions are relatively lowest, measured at 352.98 and 341.33 kJ mol−1, respectively. Simultaneously, methylation of the terminal Si atom is likely to represent the primary reaction pathway for the initial decomposition.

Fabrication of a high-temperature resistant and water-soluble sizing agent to significantly improve the interfacial properties of carbon fiber reinforced epoxy composites

Applying suitable sizing agents is effective in improving the interfacial performance of carbon fiber reinforced composites (CFRPs). However, the poor thermal stability of conventional epoxy-based sizing agent limits their application at elevated temperatures for preparing advanced CFRPs. The question could lead to interfacial damage of composites at high temperatures, thus deteriorating their mechanical properties. In this work, diethanolamine (DEA) was selected to modify E51 resin to obtain a high-temperature resistant sizing agent (E51@DEA). The decomposition temperature of E51@DEA was 320 °C, which was 140 °C higher than that of E51. Furthermore, the resultant composites treated by E51@DEA 2 % showed robust interfacial performance (ILSS = 74.32 MPa, IFSS = 100.70 MPa), which was both increased by about 25 % compared to unmodified samples. In addition, the modified fiber could completely retain their interfacial reinforcement after treatment at 300 °C for 4 h. The prepared composites combined excellent thermal and interfacial properties, further expanding the application range of CFRPs.

Biosustainable Multiscale Transparent Nanocomposite Films for Sensitive Pressure and Humidity Sensors.

Light weight, thinness, transparency, flexibility, and insulation are the key indicators for flexible electronic device substrates. The common flexible substrates are usually polymer materials, but their recycling is an overwhelming challenge. Meanwhile, paper substrates are limited in practical applications because of their poor mechanical and thermal stability. However, natural biomaterials have excellent mechanical properties and versatility thanks to their organic-inorganic multiscale structures, which inspired us to design an organic-inorganic nanocomposite film. For this purpose, a bio-inspired multiscale film was developed using cellulose nanofibers with abundant hydrophilic functional groups to assist in dispersing hydroxyapatite nanowires. The thickness of the biosustainable film is only 40 μm, and it incorporates distinctive mechanical properties (strength: 52.8 MPa; toughness: 0.88 MJ m-3) and excellent optical properties (transmittance: 80.0%; haze: 71.2%). Consequently, this film is optimal as a substrate employed for flexible sensors, which can transmit capacitance and resistance signals through wireless Bluetooth, showing an ultrasensitive response to pressure and humidity (for example, responding to finger pressing with 5000% signal change and exhaled water vapor with 4000% signal change). Therefore, the comprehensive performance of the biomimetic multiscale organic-inorganic composite film confers a prominent prospect in flexible electronics devices, food packaging, and plastic substitution.

Fabrication electro-spun Poly(vinyl alcohol)-Melamine nonwoven membrane composite separator for high-power lithium-ion batteries

Current commercial separators used in lithium-ion batteries have inherent flaws, especially poor thermal stability, which pose substantial safety risks. This study introduces a high-safety composite membrane made from electrospun poly(vinyl alcohol)-melamine (PVAM) and polyvinylidene fluoride (PVDF) polymer solutions via a dip coating method, designed for high-voltage battery systems. The poly(vinyl alcohol) and melamine components enhance battery safety, while the PVDF coating improves lithium-ion conductivity. The dip-coated PVDF/Esp-PVAM composite separators were evaluated for electrolyte uptake, contact angle, thermal stability, porosity, electrochemical stability and ionic conductivity. Notably, our Dip 1 % PVDF@Esp-PVAM composite separator exhibited excellent wettability and a lithium-ion conductivity of approximately 7.75 × 10⁻⁴ S cm⁻1 at room temperature. These separators outperformed conventional PE separators in half-cells with Ni-rich NCM811 cathodes, showing exceptional cycling stability with 93.4 % capacity retention after 100 cycles at 1C/1C, as compared to 84.8 % for PE separators. Our Dip 1 % PVDF@Esp-PVAM composite separator demonstrates significant potential for enhancing the long-term durability and high-rate performance of lithium-ion batteries, making it a promising option for long-term energy storage applications.

InAlGaN-based HEMT with very low Ohmic contact resistance regrown at 850 °C by MOVPE

Regrown Ohmic contacts have been widely studied for high millimeter-wave applications. However, few were applied to InAl(Ga)N-based HEMT despite the lattice match benefits with GaN channel because of the poor thermal stability of the quaternary barrier. In this article, we use relatively low temperature (850 °C) MOVPE technique for the regrowth of heavily Si doped GaN (1 × 1020 cm−3) to avoid deterioration of the channel's electrical characteristics. Moreover, high selectivity of the regrowth is obtained, thanks to large opening ratio of the hard mask. The state-of-the-art total Ohmic contact resistance Rc = 0.06 Ω mm is reached with high homogeneity on a 4-in. wafer. This result reflects the combined contribution of the doped GaN interfaces with both the metal contact and the channel. 2 × 50 μm transistors featuring 100 nm gate length with regrown Ohmic contacts present remarkable improvements of DC and RF performances. At 40 GHz, the highest Power Added Efficiency (PAE) of 54% is attained at an output power of 3.8 W mm−1, while the maximum output power of 9.4 W mm−1 is achieved at a PAE of 48%, corresponding to bias voltages of 15 and 30 V, respectively.

Evolutionary history and activity towards oligosaccharides and polysaccharides of GH3 glycosidases from an Antarctic marine bacterium

Glycoside hydrolases (GHs) are pivotal in the hydrolysis of the glycosidic bonds of sugars, which are the main carbon and energy sources. The genome of Marinomonas sp. ef1, an Antarctic bacterium, contains three GHs belonging to family 3. These enzymes have distinct architectures and low sequence identity, suggesting that they originated from separate horizontal gene transfer events.M-GH3_A and M-GH3_B, were found to differ in cold adaptation and substrate specificity. M-GH3_A is a bona fide cold-active enzyme since it retains 20 % activity at 10 °C and exhibits poor long-term thermal stability. On the other hand, M-GH3_B shows mesophilic traits with very low activity at 10 °C (< 5 %) and higher long-term thermal stability. Substrate specificity assays highlight that M-GH3_A is a promiscuous β-glucosidase mainly active on cellobiose and cellotetraose, whereas M-GH3_B is a β-xylosidase active on xylan and arabinoxylan. Structural analysis suggests that such functional differences are due to their differently shaped active sites. The active site of M-GH3_A is wider but has a narrower entrance compared to that of M-GH3_B.Genome-based prediction of metabolic pathways suggests that Marinomonas sp. ef1 can use monosaccharides derived from the GH3-catalyzed hydrolysis of oligosaccharides either as a carbon source or for producing osmolytes.

Effect of TiC particle size on the microstructure and properties of CuCr-TiC composites manufactured by powder metallurgy

Poor thermal stability limits the application of CuCr alloys at high temperatures. In this work, non-stoichiometric TiC particles (7 vol%) reinforced CuCr matrix composites were fabricated. The effects of TiC powders with different particle size (1 μm, 2 μm, 4 μm) on the microstructure and properties were studied. The diffusion of supersaturated Ti atoms induced the formation of Cu (Ti) solid solution transition layer at the interface, which improved the interface bonding. Dislocations caused by thermal mismatch promoted heterogeneous nucleation, which led to the precipitation of coarse Cr clusters. The strength and plasticity of composites increased with the reduction of TiC particle size. Strengthening and fracture mechanisms were discussed, and the strength difference was mainly attributed to thermal mismatch strengthening. Meanwhile, TiC particles refined the matrix grains and improved the activation energy of grain growth. The strength and softening temperature of CuCr alloy were 520 MPa and 540 °C, while that of CuCr-1TiC composite were 530 MPa and 915 °C. CuCr-TiC composites displayed much superior thermal stability than the CuCr alloy. These findings provide practical approaches for developing particle-reinforced copper matrix composites with excellent interfacial bonding and thermal stability.

Comprehensive investigation of Y2Si2O7:Eu3+ nanophosphors for w-LEDs: Structural, Judd-Ofelt calculation and photoluminescent characteristic with high color purity and thermal stability

In recent decades, numerous red phosphors have been designed and developed. Nevertheless, many of them are unsatisfactory due to their low brightness and poor thermal stability. Look at these shortcomings; present study reports on Eu3+ doped Y2Si2O7 (YPS) phosphors, synthesized through low temperature based urea assisted gel-combustion method. Comprehensive investigations were conducted on phase purity, luminous characteristics, energy transfer mechanism, quantum efficacy, morphology, elemental makeup, band gap and thermal stability. XRD analysis was employed to verify the preparation of Y2Si2O7 matrix with triclinic structure (P-1 space group). Morphology and elemental investigations of the fabricated materials was evaluated via TEM and EDX techniques respectively. Under the illumination at 393 nm, the most strong emission band is shown in PL spectra at 613 nm (electric dipole 5D0→7F2 transition). Additionally, the dipole-quadrupole (d-q) interaction was found to be the predominant route of energy transfer among nearby Eu3+ ions and it was concluded that 3 mol % was the optimal doping concentration of Eu3+ ions. The Judd-Ofelt (J-O) theory was used for current phosphors in order to establish their Ω2 and Ω4 with other radiative parameters. The assessment of thermal stability yielded highly promising results with activation energy of 0.241 eV. Present research indicates that Y2Si2O7:Eu3+ is a promising candidate of red emitting phosphor for white light-emitting diodes.

Luminescence and thermometry sensing of Sr2InTaO6: Eu3+, Mn4+ phosphors in a wide temperature range

Fluorescent temperature sensing materials are generally designed based on the phenomenon that the fluorescence intensity ratio (FIR) of luminescence at different wavelength positions changes linearly with temperature. Luminescence at different wavelength positions can come from two different luminescent centers. The key to the design of such materials is that the two luminescent centers have different degrees of change with temperature, that is, they have different thermal quenching behavior. Herein, we have investigated the luminescence properties and structure of Eu3+ and Mn4+ co-doped in Sr2InTaO6. The emission of doped Eu3+ (rare earth) changes little with the increase of temperature. However, the emission of doped Mn4+ (transition metal) decreases sharply with increasing temperature. Materials in two different temperature ranges (80–300 K under room temperature, and 300–523 K above the room temperature) have shown a satisfactory temperature sensing performance. This work points out a direction for the design of temperature sensing materials based on the FIR of two luminescent centers, that is, mixing an ion with excellent luminescence thermal stability (such as rare earth ion Eu3+, Sm3+, Dy3+, etc.) as a reference, and an ion with relatively poor luminescence thermal stability (such as transition metal Mn4+, main group element ion Bi3+, etc.) as the temperature scale.

Thermal stabilization enhancement of diamond films via boron doping and its antioxidant mechanism

Diamond films possess numerous extraordinary physical and chemical properties, but their high-temperature applications are limited by its poor thermal stability. Herein, we fabricated the undoped microcrystalline diamond (MCD) film and heavy boron-doped diamond (h-BDD-1, 2.94 × 1021 atoms·cm−3; h-BDD-2, 9.10 × 1021 atoms·cm−3) films to investigate the effect of boron doping on the thermal stability of diamond films. A series of evidences, including air annealing experiments, thermogravimetric-differential scanning calorimetry (TG-DSC) analysis, and in-situ ultra-high-temperature confocal laser-scanning microscope (CLSM), demonstrated that the thermal stability of diamond films was obviously enhanced by boron doping. Consequently, the h-BDD-2 film exhibited the best thermal stability with an initial oxidation temperature above 900 °C, which was much higher than that of MCD film (709 °C). By deconvolving the X-ray photoelectron spectra, we believed that the transition of B–C bonds to stable oxy-boron carbide complexes (B4O–C, B3O–C) is the key to improving the thermal stability. These results not only reveal a new antioxidant mechanism of boron-doped diamond films but also pave a way for the application of diamond in high-temperature environments.

Confinement of iodine species into oxygen doped hierarchical porous carbon host for high loading zinc-iodine batteries

The aqueous zinc-iodine batteries (ZIBs) have been expected to be the most promising next-generation energy storage device. However, it is still struggling with the limited intrinsic electronic conductivity, poor thermal stability and high solubility of the discharge products. Additionally, the iodine loading is below 2 mg cm−2 in most of the reported aqueous ZIBs, impeding their widespread application. Herein, we present a one-step production method for O-doped hierarchical porous carbon framework (OHPCF) from biomass as an iodine host material to solve the problems mentioned above. Benefiting from synergistic physical confinement (high-density microporous structure) and chemical anchoring (abundant oxygen atom doping) effect of the OHPCF samples, the electrode exhibits low polarization, high iodine utilization and excellent electrochemical stability in ZIBs. Encouragingly, we achieve an ultra-high area capacity of 3.3 mAh cm−2 with a loading of 20.3 mg cm−2, demonstrating its superior application potential. This work introduces a simple yet effective strategy for developing 3D microporous electrodes for ZIBs with high iodine loading, enabling high areal capacity with remarkable rate and cycling performance.

Investigation of thermal stability improvement in Nb doped Sb2Te3

The phase change material Sb2Te3 (ST) exhibits a fast-switching speed and poor thermal stability because the four-fold rings are dominant and homo-polar bonds are absent in the amorphous state. Many studies have been performed on the improvement of phase change properties. Chemical doping methods have been widely used because additional chemical bonds are formed between the doped element and host atoms, leading to the modification of the local structure and electronic band structure. Previous reports have indicated the importance of the bond length and lattice mismatch in element doped ST. In this study, the electronegativity of the doped elements was investigated because it determines the strength of the bond via charge transfer between two atoms. A strong correlation between the electronegativity of the doped element and the phase change properties of the doped ST was observed. An ideal electronegativity range, which corresponds to some elements doped ST with excellent thermal stability, was found in this investigation. Nb atoms were selected as the optimal dopant to stabilize the amorphous phase of ST because Nb was in the ideal range. Additional homo-polar bonds and Nb-Te bonds can stabilize the amorphous phase because additional energy is required for ring reconstruction during crystallization. Consequently, the thermal stability and resistance difference of the Nb doped ST were significantly improved. In addition, the phase change speed of ST was not affected by Nb doping. This study highlights a new approach for pursuing better properties of phase change materials by chemical doping methods.

Counteracting thermal degradation of LiPF6-based electrolyte with additives or lithium salts: A gas analysis revealing the impact of NMC

One of the weaknesses of the LiPF6-based electrolyte is its poor thermal stability. It can result in an accelerated battery capacity fading and CO2 gas generation due to the formation of PF5 which are highly reactive towards the electrolyte solvents. As the formation of PF5 is inevitable, efforts are dedicated to inhibiting its deleterious impact by adding a Lewis base to form a complex. However, no study investigates the PF5-complexation efficiency through gas analysis. Here, gas analysis shows that N-containing additives are effective in reducing gas generation upon electrolyte storage at 55 °C. Out of our expectations, the trend is reversed when it comes to thermal storage of NMC-graphite batteries, involving competitive chemisorption processes on the NMC acid and basic sites. It turned out that, NMC surface can be more effective than additives in mitigating the thermal degradation of the electrolyte. Furthermore, the gas level thermally generated does not decrease while replacing the culprit LiPF6 salt by mixtures of LiFSI + LiPF6 or LiFSI + LiODFB. Especially in presence of LiODFB, water triggers hydrolysis reactions that also lead to gas evolution.

Broadband NIR phosphor Gd3Lu2Ga3O12: Cr3+, Yb3+ with high thermal stability

Broadband near-infrared (NIR) phosphor-converted light-emitting diodes (pc-LEDs) have become important as new NIR light sources in NIR spectroscopy and NIR imaging techniques. However, currently developed broadband NIR phosphors commonly suffer from weak emission and poor thermal stability. In this work, a series of Gd3Lu2Ga3O12: Cr3+ phosphors were synthesized via high-temperature solid-state reaction. Under 460 nm excitation, the phosphors exhibit an intense emission spanning from 650 to 1150 nm with a full width at half maximum (FWHM) of 122 nm. After introducing Yb3+ as a co-dopant, the emission of the phosphor has been broadened greatly. Interestingly, the studied phosphors demonstrate super high thermal stability in a wide temperature range of 35–560 K, with the integrated emission intensity fluctuating within 10 %. At 435 K, the emission intensity of Gd3Lu2Ga3O12: 0.03Cr3+ remains 99.5 % and Gd3Lu2Ga3O12: 0.03Cr3+, 0.01 Yb3+ keeps 102.7 % of the initial intensity at room temperature. These NIR phosphors have been encapsulated with a common commercial 460 nm blue LED chip to fabricate a pc-LED device. The NIR output power of the device reaches 23.93 mW@100 mA, with a photoelectric conversion efficiency of 9.81 % at 20 mA current. The applications of the prepared NIR light source in night vision, and bioimaging have been demonstrated. The results show that these Cr3+/Yb3+ doped garnet phosphors can be effectively used in NIR light sources.

Narrow polydispersity P(AN-MA) copolymers synthesized in continuous flow as potential carbon fiber precursors

In this work, poly (acrylonitrile-methyl acrylate) [P(AN-MA)] copolymers with controllable molecular weights and narrow polydispersity were successfully synthesized in continuous flow without pre-deoxygenation. A dual-reactor method was designed to prepared P(AN-MA) with higher molecular weight and achieve a high yield from 62.57 % to 70.16 %. To facilitate industrial production of P(AN-MA), pre-mixing stage was added in continuous flow for replacing the ultrasonic mixing process. The characteristic mixing time is 27.80 min and the length of Polyfluoroalkoxy (PFA) tube exceeds 74.625 m for thoroughly mixing. Higher molecular weight P(AN-MA) copolymers possess poorer preoxidation properties such as higher initiation temperature, more concentrated heat release and larger activation energy of cyclization reaction as well as lower extent of stabilization and poorer thermal stability against high-temperature treatment. Moreover, 192 g P(AN-MA) was continuously prepared by the dual-reactor method for 105 min without suffering from notable pressure increase.

Significantly improving the thermal stability of alginate lyase AlyC3 from Psychromonas sp. C-3 by computational redesign

Alginate lyase is a key enzyme in the bioproduction of alginate oligosaccharides. The alginate lyase AlyC3, derived from Psychromonas sp. C-3, can hydrolyze homopolymerized mannuronic acid into oligosaccharides (primarily composed of mannuronate trimer), which possess physiological properties such as bacteriostatic and antioxidant activities and show a better application prospect. However, the poor thermal stability hinders its potential application in industrial production. In this study, AlyC3 mutants A35P, L95F, N138Y and M162I were obtained through the protein repair one-stop shop (PROSS) design combined with protein data bank in Europe (proteins, interfaces, structures and assemblies) (PDBePISA) analysis of the dimer interface. The results demonstrated that the thermodynamic and kinetic stability of these single-point mutants were significantly improved compared to the wild-type (WT), with the melting temperature increased by 4.33, 9.35, 9.74 and 11.24 °C, respectively, while the half-life (t1/2) was 1.66, 1.02, 1.02 and 1.53 times higher than that of WT, respectively. Based on this, the beneficial mutations were further combined to obtain a combinatorial mutant, A35P-L95F–N138Y-M162I, which exhibited the superior thermal stability. Notably, the combinatorial mutant's melting and optimal temperature increased by 17.05 and 10 °C, respectively; moreover, the mutant enzyme's t1/2 and enzyme activity were 8.21 times and 123.93% higher than those of the WT, respectively. Structural analyses indicated that increased hydrophobic interactions and polar bonding between the mutated and nearby residues, with improved rigidity in the flexible loop, might account for the significantly improved thermal stability of the reengineered AlyC3, which makes it a robust candidate for alginate oligosaccharide production.

The two-step strategy for enhancing the specific activity and thermostability of alginate lyase AlyG2 with mechanism for improved thermostability

To overcome the trade-off challenge encountered in the engineering of alginate lyase AlyG2 from Seonamhaeicola algicola Gy8T and to expand its potential industrial applications, we devised a two-step strategy encompassing activity enhancement followed by thermal stability engineering. To enhance the specific activity of efficient AlyG2, we strategically substituted residues with bulky steric hindrance proximal to the active pocket with glycine or alanine. This led to the generation of three promising positive mutants, with particular emphasis on the T91S mutant, exhibiting a 1.91-fold specific activity compared to the wild type. To mitigate the poor thermal stability of T91S, mutants with negative ΔΔG values in the thermal flexibility region were screened out. Notably, the S72Ya mutant not only displayed 17.96 % further increase in specific activity but also exhibited improved stability compared to T91S, manifesting as a remarkable 30.97 % increase in relative activity following a 1-hour incubation at 42 °C. Furthermore, enhanced kinetic stability was observed. To gain deeper insights into the mechanism underlying the enhanced thermostability of the S72Ya mutant, we conducted molecular dynamics simulations, principal component analysis (PCA), dynamic cross-correlation map (DCCM), and free energy landscape (FEL) analysis. The results unveiled a reduction in the flexibility of the surface loop, a stronger correlation dynamic and a narrower motion subspace in S72Ya system, along with the formation of more stable hydrogen bonds. Collectively, our findings suggest amino acids substitutions resulting in smaller side chains proximate to the active site can positively impact enzyme activity, while reducing the flexibility of surface loops emerges as a pivotal factor in conferring thermal stability. These insights offer valuable guidance and a framework for the engineering of other enzyme types.

Theoretical study of double antiaromatic structure - cyclo[16]carbon

Cyclo[16]carbon is the first antiaromatic all-carbon ring discovered in recent experiments. We studied its thermal stability and found that cyclo[16]carbon showed poor thermal stability. Subsequently, we studied its bonding properties, electron delocalization and antiaromaticity by quantum chemical calculation and wave function analysis. We observe that cyclo[16]carbon is a doubly antiaromatic system with alternating long and short bonds, where the shorter C-C bond has stronger π interactions and delocalization. In addition, by studying electron spectra and nonlinear optics, we elucidating the contribution of in-plane and out-of-plane π (πin and πout) orbitals to electron excitation, and confirming the nonlinear anisotropy of cyclo[16]carbon. Electrostatic potential (ESP) and local mean ionization energy (ALIE) analyses demonstrate the electrophilic properties of the short C-C bond. Our comprehensive characterization of cyclo[16]carbon will enable researchers to deepen their understanding of cyclo[16]carbon and thus derive its more valuable structure.