Excellent Microwave Research Articles

Effect of binary ion substitution on the crystal structure and microwave dielectric properties of MgTa2O6 ceramics

AbstractMg1/3A11/3A21/3Ta2O6 ceramics (where A1 and A2 represent Co, Ni, or Zn) were prepared using the solid‐phase reaction route. The results of X‐ray diffraction and Raman tests showed that (Co1/2Ni1/2)2+, (Co1/ 2Zn1/2)2+, and (Ni1/2Zn1/2)2+ ions replaced Mg2+ ions in the lattice of MgTa2O6, resulting in the formation of a pure tri‐rutile structure. All three complex ions could significantly reduce the sintering temperature of the ceramics (by 150°C–200°C) and could broaden the sintering window. The large deviation (48.8%–69.2%) between the porosity corrected relative permittivity εr‐corr. and the theoretical relative permittivity εr‐theo. might be due to the overestimation of the ionic polarizability of Ta5+ by Shannon. (Co1/2Ni1/2)2+ has the most significant effect of increasing the bond energy of ceramic A–O bonds, reducing the τf value from 51 to 36 ppm/°C. In addition, the mechanisms affecting their dielectric properties are discussed based on bond ionicity (fi), full width at half maximum (FWHM) of Raman peak, and bond energy (E). Mg1/3Co1/3Ni1/3Ta2O6 ceramic sintered at 1350°C have the most excellent microwave dielectric properties: εr = 26.8, Q × f = 86,000 GHz, and τf = 36 ppm/°C.

Efficient Nanofibrous Electromagnetic Wave Absorber Inspired by Spider Silk Hunting.

With the rapid advancements in wireless communication and radar detection technologies, there has been a significant uptick in the utilization frequency of electromagnetic waves across both civilian and military sectors, consequently generating substantial electromagnetic radiation and interference. These electromagnetic pollutants present a considerable threat to public health and information security. Consequently, materials capable of absorbing and mitigating electromagnetic pollution have garnered significant attention.The nanomaterials with multiple components and various heterogeneous interfaces have been considered as preferred efficient electromagnetic wave (EMW) absorbers. In this work, carbon nanofibers doped with magnetic metal oxide particles (Co/Ni-CNFs) are prepared by electrospinning and heat treatment. In these samples, the minimum reflection loss can reach -40.13dB at 4.6mm, and the widest effective absorption bandwidth is 4.4GHz. The excellent microwave absorption is attributed to the appropriate impedance matching. The electromagnetic parameters of Co/Ni-CNFs are balanced by adjusting the concentration of magnetic metal-organic framework material (MOFs) in the precursor solution. It is believed that this work can provide a reference for developing lightweight, flexible, and robust electromagnetic wave-absorbing materials.

Synthesis of in situ grown CNTs on MOF-derived Ni@CNT with tailorable microstructures toward regulation of electromagnetic wave absorption performance

Metal-Organic framework (MOF) derivatives have been applied as electromagnetic wave absorption (EMA) materials in recent years. Carbon nanotubes (CNTs) can achieve in situ growth on the surface of MOF derivatives. However, there is limited research on the EMA performance by regulating the morphology of the in situ grown CNTs. In this work, we prepared MOF-derived Ni@carbon nanotubes (Ni@CNT) with controllable length of CNTs by solvothermal and simple one-step pyrolysis method and revealed the CNT growth mechanism. We further investigated the effect of in situ grown CNT morphology on electromagnetic parameters and EMA performance. In situ grown CNTs of similar length on the surface of MOF derivatives lead to similar electromagnetic parameters. When the length of CNTs is short, the relaxation strength (Δε=εs−ε∞) is high, leading to excellent microwave absorption performance. For Ni@CNT-600, the reflection loss of −44.4 dB can be achieved at merely 1.72 mm. Finite element (FE) simulation was used to evaluate the EMA mechanism of different samples by calculating electric field and polarization strength. This work has explored the electromagnetic wave absorption performance from the perspective of microstructural tailoring, helpful for understanding the unique role of the in situ grown CNTs on the surface of MOF derivatives and investigating the ultra-thin electromagnetic wave absorption materials.

Fabrication of ultra-high strength MWCNTs/CI /PI rigid composite foam with excellent microwave absorption performance by pressure foaming method

Polyimide (PI) foam exhibits excellent high-temperature resistance and outstanding physical and chemical stability, making it an ideal matrix for absorbing materials. However, the growing demand for absorbing materials that can serve as load-bearing components has revealed that existing polyimide composite foams often fall short of practical application requirements due to their low mechanical properties. The study employed a simple foaming method using isocyanate-based polyimide as the foam base under a 0.2 MPa atm. Multi-walled carbon nanotubes (MWCNTs) and carbonyl iron (CI) powder were added sequentially to the precursor solution. Under the filling parameters of 2.0 % MWCNTs and 10 % CI powder, the compressive strength of polyimide composite foam reaches 16.2 MPa and exhibits excellent microwave absorption properties, with a minimum reflection loss (RLmin) of −62.51 dB and an effective absorption bandwidth (EAB) of 7.86 GHz. Additionally, the prepared composite foam has potential infrared stealth capability. This work offers new insights for rapid and low-cost manufacturing of high-strength absorbing foam.

Excellent Low-Frequency Microwave Absorption and High Thermal Conductivity in Polydimethylsiloxane Composites Endowed by Hydrangea-Like CoNi@BN Heterostructure Fillers.

The advancement of thin, lightweight, and high-power electronic devices has increasingly exacerbated issues related to electromagnetic interference and heat accumulation. To address these challenges, a spray-drying-sintering process is employed to assemble chain-like CoNi and flake boron nitride (BN) into hydrangea-like CoNi@BN heterostructure fillers. These fillers are then composited with polydimethylsiloxane (PDMS) to develop CoNi@BN/PDMS composites, which integrate low-frequency microwave absorption and thermal conductivity. When the volume fraction of CoNi@BN is 44 vol% and the mass ratio of CoNi to BN is 3:1, the CoNi@BN/PDMS composites exhibit optimal performance in both low-frequency microwave absorption and thermal conductivity. These composites achieve a minimum reflection loss of -49.9dB and a low-frequency effective absorption bandwidth of 2.40GHz (3.92-6.32GHz) at a thickness of 4.4mm, fully covering the n79 band (4.4-5.0GHz) for 5G communications. Meanwhile, the in-plane thermal conductivity (λ∥) of the CoNi@BN/PDMS composites is 7.31W m-1 K-1, which is ≈11.4 times of the λ∥ (0.64W m-1 K-1) for pure PDMS, and 32% higher than that of the (CoNi/BN)/PDMS composites (5.52W m-1 K-1) with the same volume fraction of CoNi and BN obtained through direct mixing.

Excellent C-band microwave absorption properties of Ni@nitrogen-doped porous carbon nanocomposite via polymer bubbling technique

Nitrogen-doped porous carbon nanocomposites are highly sought-after materials for electromagnetic wave absorption due to their unique combination of electrical and magnetic properties. However, achieving optimal absorption performance within the critical C-band (4–8 GHz) frequency range remains a significant challenge. Ni@NPC nanocomposites, synthesized through the polymer bubbling technique, demonstrated exceptional microwave absorption (MWA) performance in the C-band. These materials exhibited a reflection loss (RL) of −65.20 dB at a thickness of 4.8 mm. When carbonized at 600 °C, a thickness of 2.0 mm achieved an effective absorption bandwidth (EAB) of 5.74 GHz. The remarkable absorption performance is ascribed to the combined effect of their porous composition and the addition of nitrogen dopants, which efficiently foster various microwave attenuation processes. Furthermore, the material’s effectiveness in real-world applications was evaluated using computer simulation technology (CST). This work highlights the potential of the one-pot fabrication method for developing high-performance MWA materials with practical applications.

Resolving the Role of Configurational Entropy in the Optimization of Mechanical, Thermal, and Microwave Dielectric Properties of SrLa(Al0.50-xGaxZn0.125Mg0.125Ti0.25)O4 Ceramics.

The demand for high-performance microwave dielectric ceramics has surged with the proliferation of fifth-generation (5G) communication networks. In this work, SrLa(Al0.50-xGaxZn0.125Mg0.125Ti0.25)O4 (x = 0-0.20) ceramics were designed by leveraging the unique properties of SrLaAlO4 ceramics and high-entropy engineering. The effects of configurational entropy (Sconf = 1.23R - 1.54R) on the mechanical, thermal, and microwave dielectric properties of SrLa(Al0.50-xGaxZn0.125Mg0.125Ti0.25)O4 ceramics were investigated. X-ray diffractometer and transmission electron microscope analyses confirmed that each composition belonged to the tetragonal structure with a space group of I4/mmm. Significant improvements in Vickers hardness were observed with increasing Sconf, reaching 8.05 GPa at Sconf = 1.54R compared to 5.64 GPa in SrLaAlO4 ceramics. Additionally, the increasing entropy showed great potential in reducing the thermal expansion coefficient (CTE) from 12.32 to 11.49 ppm/°C. The optimal quality factor (Q × f) of 98,000 GHz was achieved at Sconf = 1.37R, attributed to the optimization of intrinsic lattice energy and infrared-damped modes. The temperature coefficient of resonant frequency (τf) was successfully modified toward zero due to entropy-driven CTE and structural modifications. Excellent microwave dielectric properties with εr = 22.5, Q × f = 98,000 GHz, and τf = -2.0 ppm/°C were obtained at Sconf = 1.37R. This work highlights the potential of entropy-engineering in developing high-performance microwave dielectric ceramics, offering a promising pathway for the advancement of 5G communication components.

The low-dimensional units modulation of 3D floral Fe/Ni@C towards efficient microwave absorption

Metal-organic frameworks (MOF) derivatives have great potential in microwave absorption (MA) due to their customizable components, topology, and high porosity. However, the correlation between the structural parameters of the low-dimensional units and the MA performance of the 3D MOF derivatives remains unclear. Herein, we prepared a series of floral Fe/Ni@C with different petal sizes and aspect ratios to investigate the effect of low-dimensional structural parameters on the MA properties of 3D MOF derivatives. Specifically, we proposed a competitive coordination strategy. By adjusting the ratio of coordination metals, we successfully obtained floral FeNi-MOF-74 with different petal sizes and aspect ratios. Subsequently, the floral Fe/Ni@C was obtained by thermal-field modulation. It shows that, on the one hand, as the petal size increases, the conductive path is extended and the electron hopping is enhanced, thus facilitating the conductivity loss. And, with the rise of the petal aspect ratio, the tip effect is enhanced, which strengthens the polarization loss. On the other hand, the graphitization degree of the carbon components as well as the size and magnetic properties of the alloy particles can be effectively modulated by optimizing the thermal field modulation temperature. Noteworthily, under the conditions of a coordination metal ratio of 1:1 and an annealing temperature of 700 °C, the obtained MOF derivative exhibited excellent microwave absorption (−65.47 dB at 1.56 mm) and broadband (6.09 GHz at 1.76 mm). This strategy provides new ideas for modulating the microstructure and electromagnetic properties of MOF derivatives.

Facilitative preparation of graphene/cellulose aerogels with tunable microwave absorption properties for ultra-lightweight applications

Graphene aerogels, as a novel type of carbon-based composite material, have shown great potential in the field of wave absorption due to its characteristics of high conductivity, adjustable structure and good corrosion resistance. It is of great significance to precisely control the dielectric properties of graphene aerogel composites by effectively adjusting their microstructures through the preparing process design, ultimately leading to improve their wave-absorbing performances. In this study, two kinds of graphene/cellulose aerogel composites with three-dimensional porous structures, were successfully prepared using graphene and short staple cellulose as raw materials via the freeze-drying method based on the dissolution-regeneration strategy. A comparative analysis was conducted to examine the differences of microstructures, dielectric properties and corresponding electromagnetic wave absorption performances, which reveals that the graphene/cellulose aerogel composites with graphene nanosheets incorporated into the cellulose matrix realize superior absorbing performances. The graphene/cellulose aerogel composite with a 32 wt% graphene addition realizes effective electromagnetic wave absorbing (reflection loss less than −10 dB) in the whole X-band (8–12.4 GHz) in a relatively large thickness range (3.9–4.7 mm). The densities of the proposed aerogel are no more than 0.02 g/cm3, demonstrating great potential for excellent lightweight microwave absorbing materials. The multiscale electromagnetic wave absorption mechanism is summarized, which would provide an important reference for designing ultra-lightweight absorbing materials with perfect absorption in wideband.

Box-Behnken design optimization of 2D Ti3C2Tx MXene nanosheets as a microwave-absorbing catalyst for methylene blue dye degradation

The 2D MXene Ti3C2Tx was synthesized from the precursor MAX phase Ti3AlC2 by etching the Al layer using hydrofluoric acid. Different Characterization techniques were employed to investigate the properties of the synthesized Ti3C2Tx. The degradation of methylene blue (MB) dye under microwave irradiation in the presence of the prepared 2D MXene was studied. It was found that the synthesized Ti3C2Tx was an excellent microwave catalyst for MB dye degradation, and results obtained were promising. Using this approach, the dye was almost wholly degraded with a degradation efficiency of 99.85 % in only 10 min without adding any oxidant. The degradation was found to follow the pseudo-first-order kinetic model, and the rate constants obtained varied from 0.10 and reached up to 0.67 min−1. The effect of pH, initial MB concentration and catalyst dosage on the MB dye degradation rate has been studied. It was found that carrying out the reaction at pH values ranging from 2 to 10 did not obviously affect its rate. On the other hand, lower initial MB dye concentrations and higher catalyst dosages significantly increased the degradation rate. The high degradation efficiency was found to be maintained for up to five successive catalytic cycles, ensuring the high stability of the synthesized 2D MXene Ti3C2Tx as a catalyst. Optimization of parameters affecting the degradation process was studied using response surface methodology (RSM). According to the Box-Behnken design, the optimal degradation efficiency (99.92 %) could be achieved by adding 21.24 mg of 2D Ti3C2Tx MXene catalyst and using an initial MB dye concentration of 53.06 ppm (mg/L) during a reaction time of 11.93 min.

Role of Pb(Zr0.52Ti0.48)O3 on Electric, Dielectric, Electromagnetic Wave Absorption Characteristics of Multiferroic Nanocomposites for Magnetoelectric Devices

Multiferroic composites of ferrite and ferroelcectric phases with systematically varying concentration (100-x)Mg0.48Cu0.12Zn0.4Fe2O4 + x Pb(Zr0.52Ti0.48)O3 (MCZPZT) ( where, x mol% = 0, 20, 40, 50, 60, 80, 100) were prepared by mechanical alloying and sintering methods. The dc resistivity and dielectric constant of the samples as a function of temperature were studied in detail and obtained results are reported. The magnetoelectric effect was investigated for the composites. The sample with 80% ferroelectric phase (MP5), shows largest magnetoelectric output voltage coefficient (dE/dH) H value of 880 μVcm.Oe at 2000 Oe magnetic field. Electromagnetic interference shielding properties of transmission loss and attenuation constant were determined for the composites. Skin depth decreases with frequency from 0.29 to 0.2 cm in the range 8–12 GHz for all composites. The composite MP5 with 80% PZT shows lowest α value between 282 dB m−1 and 414 dB m−1 throughout X-band frequencies. The present results proved that the current magnetoelectric materials of all concentrations exhibit strong magnetoelectric coupling with excellent microwave absorbing performance in X-band region and are appropriate for EMI shielding and novel device applications.

Achieving high efficiency and bandwidth enhancement of DRA arrays: Synergic effects of LiMg4AlO6 microwave dielectric ceramic and 2D metamaterials

In this paper, LiMg4AlO6 ceramics with a sintering temperature of 1380 °C to 1460 °C are prepared, and the microwave dielectric properties of the ceramics and their potential application in dielectric resonator antenna (DRA) arrays are investigated. Analysis techniques such as XRD and Rietveld refinement reveal that the LiMg4AlO6 ceramics are rock salt structures and the space group is Fm-3 m (225). The ceramic obtained excellent microwave dielectric properties (εr = 10.17, Q×f = 172, 558 GHz, and τf = - 32.5 ppm/ °C) at 1440 °C. The εr of LiMg4AlO6 ceramics exhibits minimal variation across a wide temperature range (-100 °C to 400 °C) without phase transition. Furthermore, the 2D metamaterials (metasurfaces) are introduced in the DRA, which can significantly improve the radiation efficiency and bandwidth of the antenna. Measured results demonstrate that the antenna has a wide bandwidth ranging from 8.07 GHz to 8.57 GHz, with a maximum realized gain of 8.9 dBi and a peak radiation efficiency of 97%. The proposed ceramic antenna array combines the superior properties of 2D metamaterials and ceramic materials, which opens up a new avenue for ceramic antenna design and satellite communication applications.

Effect of phase composition on the crystal structure and microwave dielectric properties of ZnMg2TiO5 ceramics

Novel microwave dielectric ceramics ZnMg2TiO5 were synthesized by traditional solid-state method. Crystal structure refinement, transmission electron microscopy (TEM), and Raman spectroscopy reveal the coexistence of a secondary phase, MgO, with the predominant cubic spinel phase (Fd-3m) in ZnMg2TiO5 ceramics. The ceramics with dense microstructures exhibit excellent microwave dielectric properties at 1260 °C: εr = 15.6, Q×f = 92,899GHz (at 10.8GHz), and τf = −56.9 ppm/°C. The content of MgO, driven by thermodynamic factors, influences significantly impact the microstructure and microwave dielectric properties of the ceramics, particularly inducing the generation of localized lattice distortions and the formation of dislocations. The εr follows the same trend as the molecular polarizability of the actual individual crystal cells. Notably, a near-zero τf (−7.4 ppm/°C) was realized by two-phase composites and excellent comprehensive properties were obtained (εr = 17.9, Q×f = 57,546GHz).

Magnetic carbon composites derived from biomass with excellent microwave absorption capacity

It is well known that magnetic iron oxide (Fe3O4) and carbon-based materials are good microwave absorbing materials. However, the frequency bands in which Fe3O4 absorbs electromagnetic waves are usually concentrated in the low-frequency region, whereas carbon materials are in the high-frequency region. Therefore, this study aims to deal with the limitation of the absorption bands of these two substances. In this work, this Fe3O4/C composite with high performance microwave absorption was successfully adoption of hydrothermal-calcination process using mangosteen shells as a biomass carbon material, and with a thickness of 1.97 mm, the optimal reflection loss of the sample can reach −67.49 dB, and the frequency band that can be absorbed is 4.32 GHz. The interface polarization, dipolar polarization and eddy current loss in Fe3O4 and carbon materials produce synergistic effects, and the porous conductive network increases the electromagnetic wave transmission path and generates conductive losses, which results in composites with excellent electromagnetic wave absorption properties. The findings indicated that a composite compound of Fe3O4 and carbon-based material was successfully synthesized by hydrothermal method and obtained a materials with outstanding electromagnetic wave absorption properties and high absorption bandwidth.

Regulation of PPy Growth States by Employing Porous Organic Polymers to Obtain Excellent Microwave Absorption Performance.

Regulating the different growth states of polypyrrole (PPy) is a key strategy for obtaining PPy composites with high electromagnetic wave (EMW) absorption properties. This work finds that the growth states of PPy is regulated by controlling the amount of pyrrole added during the preparation of composites, so as to regulate the development of conductive networks to obtain excellent EMW absorption performance. The POP/PPy-200 composite achieves an effective absorption bandwidth (EAB) of 6.24GHz (11.76-18.00GHz) at a thickness of only 2.34mm, covering 100% of the Ku band. The minimum reflection loss of -73.05dB can be demonstrated at a thickness of only 2.29mm, while at the same time showing an EAB of 5.96GHz to meet the requirements of "thin", "light", "wide", and "strong". Such excellent EMW absorption performance is attributed to the conductive loss caused by the regulation of the growth states of PPy and the polarization loss caused by the heterostructure. This work also addresses the key challenge that porous organic polymers (POPs) cannot be applied to EMW absorption due to poor conductivity and providing new insights into the candidates for EMW absorbing materials.

C/Co3O4/Diatomite Composite for Microwave Absorption.

Transition metal oxides have been widely used in microwave-absorbing materials, but how to improve impedance matching is still an urgent problem. Therefore, we introduced urea as a polymer carbon source into a three-dimensional porous structure modified by Co3O4 nanoparticles and explored the influence of different heat treatment temperatures on the wave absorption properties of the composite. The nanomaterials, when calcined at a temperature of 450 °C, exhibited excellent microwave absorption capabilities. Specifically, at an optimized thickness of 9 mm, they achieved a minimum reflection loss (RLmin) of -97.3 dB, accompanied by an effective absorption bandwidth (EAB) of 9.83 GHz that comprehensively covered both the S and Ku frequency bands. On the other hand, with a thickness of 3 mm, the RLmin was recorded as -17.9 dB, with an EAB of 5.53 GHz. This excellent performance is attributed to the multi-facial polarization and multiple reflections induced by the magnetic loss capability of Co3O4 nanoparticles, the electrical conductivity of C, and the unique three-dimensional structure of diatomite. For the future development of bio-based microwave absorption, this work provides a methodology and strategy.

Hollow porous FeCo/Cu/CNTs composite microspheres with excellent microwave absorption performance

Hollow porous FeCo/Cu/CNTs composite microspheres with excellent microwave absorption performance

Microwave absorption performance of La1.5Sr0.5NiO4/SrFe12O19 composites with thin matching thickness

The global focus on electromagnetic interference and pollution is undeniable. To counter these challenges, high-performance microwave-absorbing materials (MAMs), typically composed of dielectric and magnetic components, offer effective solutions by ensuring favorable impedance matching. Leveraging these MAMs has proven beneficial across various sectors, including 5G technology, information security, energy harvesting, diminished radar cross-section, and advancements in military applications. We successfully synthesized composites of La1.5Sr0.5NiO4 (LSNO) and SrFe12O19 (SrM) composites through ball milling and heat treatment. With the escalation of SrM weight percentage in the composites, noticeable alteration in structural, morphological, and static magnetic characteristics was ensured.Moreover, the amalgamation of these components bolstered the EM properties, consequently yielding exceptional microwave absorption capabilities in the composites. The composites with 40, 60, and 80 wt% of SrM (named S4, S6, and S8) exhibited excellent microwave absorption performance with an absorption rate of over 99.9 % for a thin thickness. The S4 and S8 composites attained reflection loss (RL) values of −34.75 dB and −36.93 dB, with 2.0 and 1.6 mm thicknesses, respectively. Meanwhile, the S6 composite achieved an RL value of −44.24 dB with a thickness of 1.9 mm. These composites' outstanding microwave absorption performance can be attributed to their significant magnetic loss, remarkable dielectric loss, and synergistic effects.

Ni doped carbon-based composites derived from waste cigarette polypropylene filter rod with electromagnetic wave absorption performance

Abstract Polypropylene is widely used in the plastics industry, especially in the tobacco industry, served as cigarette filters to reduce tar and harm. However, it’s difficult to degrade these polypropylene plastics and suitable methods for recycling and reuse is urgent. This research proposes an efficient method for the reuse of polypropylene cigarette filters by mixing waste polypropylene filters with nickel source in different proportions, followed by a facile calcination treatment to prepare nickel-modified carbon-based composite materials with excellent microwave absorption properties. Morphology and magnetic properties of as-prepared samples were analyzed via XRD, SEM, and VSM, exhibiting an increase in carbon content with raising nickel content. Nickel ion anchored on polypropylene fiber may facilitate better fixation of carbon chains during the polypropylene decomposition process. Among the as-prepared samples, CN2 exhibited superior microwave absorption performance, with an optimal absorption peak of -26.76 dB at 7.97 GHz when matched with a given thickness of 4.3 mm, and an effective absorption bandwidth of 3.64 GHz (8.04 GHz to 11.68 GHz) with a matching thickness of 3.5 mm, covering the X band. Therefore, the as-prepared microwave absorbers provides a feasible solution for the recycling and reuse of polypropylene filters, aligning with the tobacco industry requirements for green and sustainable development.

Microwave dielectric properties of novel Mg3Ga2TiO8 ceramic

Mg3Ga2TiO8 ceramics were prepared using a solid-phase method. The ceramics sintered at 1440 °C exhibited excellent microwave dielectric properties (εr = 12.07, Q × f = 89,270 GHz, and τf = −40.7 ppm/°C). The typical spinel structure of the Mg3Ga2TiO8 ceramic was confirmed through Rietveld refinement and Raman spectroscopy. High-resolution transmission electron microscopy indicated local lattice distortion in the Mg3Ga2TiO8 ceramics, with a Vickers hardness of 12.53 GPa. The values of εr and Q × f for the Mg3Ga2TiO8 ceramics were affected by the relative density. The theoretical εr obtained from the C-M equation was lower than the measured εr, plausibly due to underestimation of the polarizability of the Ti ions. According to the P-V-L theory, Ti2-O1 has the highest fi value, contributing 29.92 % to εr. The contribution rate of the Ga2-O1 bond to U was 35.76 %, with the greatest impact on Q × f.