Chemical Bond Energy Research Articles

DFT investigation of Co/Ni decorated borophene for efficient removal of methylene blue from wastewater effluent

Removal of dyes is a significant aspect of environmental remediation to ensure clean water and atmosphere. In this study, we report metals decorated (M = Co, Ni) borophene (B36) for effective removal of cationic dye (methylene blue) using density functional theory calculations. The calculations shows that the metals are strongly anchored at the surface of B36 system with stronger binding energies and larger positive charge. The molecular dynamics simulations evince that the M@B36 are thermally stable and withstand to high temperature as 500 K. The application of M@B36 as adsorbent for the removal of MB dye shows that the dye could strongly adsorbed over the M@B36 surface involving the formation of a chemical bond and larger adsorption energies (−2.99 and −2.73 eV for MB@Co-B36 and −2.27 and −2.11 eV for MB@Ni-B36) compared to bare B36 system. The electron density difference, partial density of states and atom in molecule analysis gives evidences of the presence of stronger covalent bonds between the M@B36 and MB. This chemical bonding leads to the chemisorption of MB over the M@B36 surface. The solvation effect decreases the desorption time of the MB molecules from M@B36. This is further verified by explicit solvent effects, which shows that the addition of water molecules weaker the intermolecular forces and lower the adsorption energy value to −1.32 eV. The protonated dye molecule is strongly adsorbed over the metal-decorated B36 system, showing that the dye molecule adsorption in an acidic medium is feasible. The selectivity study shows that the MB dye is selectively adsorbed over the metal-decorated borophene compared to water molecules due to larger adsorption energy values. These results show that this study will help the experimentalists to explore M@B36 system as new metal doped adsorbent for removal of toxic pollutants from waste water.

Cryo-EM structure of a photosystem I variant containing an unusual plastoquinone derivative in its electron transfer chain.

Photosystem I (PS I) is a light-driven oxidoreductase responsible for converting photons into chemical bond energy. Its application for renewable energy was revolutionized by the creation of the MenB deletion (ΔmenB) variant in the cyanobacterium Synechocystis sp. PCC 6803, in which phylloquinone is replaced by plastoquinone-9 with a low binding affinity. This permits its exchange with exogenous quinones covalently coupled to dihydrogen catalysts that bind with high affinity, thereby converting PS I into a stable solar fuel catalyst. Here, we reveal the 2.03-Å-resolution cryo-EM structure of a recent MenB variant of PS I. The quinones and their binding environment are analyzed in the context of previous biophysical data, thereby enabling a protocol to solve future PS I hybrids and constructs from this genetically tractable cyanobacterium.

Thermodynamic Assessment of Sacrificial Oxidant Potential, H2O/O2 Potential, and Rate-Overpotential Relationship to Examine Catalytic Water Oxidation in Nonaqueous Solvents.

The water oxidation reaction (WOR), which is pivotal to storing energy in chemical bonds, requires a catalyst to overcome its inherent kinetic barrier. In bulk solutions, sacrificial oxidants (SOs) can regenerate the catalysts to ensure that the homogeneous WOR can be operated with long-term consistent performance. To implement this strategy for organic WOR systems, we modified four common SOs with tetra-n-butylammonium ([NBu4]+)─[NBu4]2[Ce(NO3)6], [NBu4][IO4], [NBu4][HSO5], and [NBu4]2[S2O8]─and examined their chemical stability and electrochemical behaviors in various organic solvents. We also derived the organic-solvent-associated redox potential of H2O/O2 in organic media (EH2O/O2(org)) using open-circuit potential measurements of the H+/H2 redox couple and the related thermochemical cycle. Our findings indicate that the EH2O/O2(org) varies with solvent identity and can be adjusted by changing the [H2O], [acid], and [base] levels; thus, the SO should be carefully selected for WOR, because the innate redox potentials of SOs are not always higher than EH2O/O2(org) under the studied conditions. Lastly, we obtained catalyst-performance-related insights via a rate-overpotential free-energy relationship by calculating the overpotentials of previously studied WOR systems in organic media.

Research on Correlation between DNA Typing and Trace Characteristics of Blood after Thermal Exposure

The identification of biological evidence is particularly important for criminal detection, and the deoxyribonucleic acid (DNA) analysis plays a significant role in reconstructing events. However, bloodstains after thermal exposure in fires are quite unique compared to those in other scenes. Previous results regarding DNA recovery in bloodstains after heating are inconsistent with each other, which limits guidance for forensic science. In order to confirm the influence of heat on DNA recovery, the important physical evidence, bloodstain, was selected for its common occurrence, and a standard heat source, the Cone Calorimeter, was used to simulate high temperatures in fire scenes. A series of bloodstains were prepared under different heating conditions, and the results of short tandem repeat (STR) typing were systematically correlated with the trace characteristics of bloodstains. The findings indicate that heating bloodstains below 150oC for less than 10mins has minimal effect on DNA testing. After heating bloodstains at 150oC for 20mins or at 180oC for 5mins, partial DNA profiles were obtained, accompanied by blackening and cracking of the bloodstains. After exposure to 180oC for 20mins or 200oC for 10mins, no DNA profiles were obtained with bloodstains exhibiting metallic lusters and black bulges. Furthermore, from the perspective of chemical bond energy, the C-N, C-O, C-C, and P-O bonds in DNA molecules are prone to breaking during heating. The C-N bond serves as the primary connection between the four bases and the strand, while the C-O, C-C, and P-O bonds are significant connections within the DNA strand. It is thus hypothesized that the breakage of any bond aforementioned during heating results in the failure of DNA typing. Understanding the correlation between trace characteristics of bloodstains and DNA typing results after thermal exposure is crucial for comprehending DNA recovery from physical evidence collected from fire scenes.

Eradicating the Photogenerated Holes in a Photocatalyst-Microbe Hybrid System: A Review.

Finding advanced technologies to store solar energy in chemical bonds efficiently is of great significance for the sustainable development of our society. The recently reported photocatalyst-microbe hybrid (PMH) system couples photocatalysts intimately with microbes and endows heterotrophic microbes with light-harvesting capacity. Generally, when PMH systems are exposed to light, photocatalytic reactions occur on the surface of photocatalysts and the photogenerated electrons enter microbial cells to promote the generation of energy carriers (such as nicotinamide adenine dinucleotide phosphate hydrogen and adenosine triphosphate) and the following chemical synthesis. PMH system applications have expanded from synthesizing value-added products (chemicals, fuels, and polymers) to treating pollutants. However, the successful operation of the PMH system relies on the timely eradication of the photogenerated holes as they recombine with the photogenerated electrons and cause the photocorrosion of the photocatalyst. This review summarizes the strategies for scavenging the photogenerated holes in PMH systems and provides insight into the current gaps and outlooks for future opportunities in this field.

Chemical Bond Energies of Organic Peroxides: From CH3OOCH3 to High-Molecular-Weight Industrially Significant Compounds.

Peroxides are of some importance in a number of industrial areas, as well as in atmospheric and low-temperature combustion chemistries. Although there are some organic peroxides that are powerful explosives, such as hexamethylene triperoxide diamine, their principal use is as initiators in polymerization reactions in the plastics and rubber industries since the O-O bond is easily cleaved to generate two reactive free radicals. This gives rise to concern about safety issues in both the manufacture of and the deployment of these compounds since they are strong oxidizers. A measure of these safety concerns can be achieved by determining the chemical bond energy or bond dissociation energy (BDE) for the following process: R-O-O-R' → RO• + R'O• since those with very weak O-O bonds are most likely to be problematic. We have used the midlevel model chemistry G4 to compute the BDE of a number of organic peroxides ranging from the simplest dialkyl peroxide to diacyl, peroxy ester, and peroxycarbonate peroxides. In addition, we have used much higher levels of theory to benchmark the chemical bond energy of dimethyl peroxide in the expectation that this will anchor all future determinations.

Insight of low flammability limit on sustainable aviation fuel blend and prediction by ANN model

Sustainable aviation fuel (SAF) blend has been confirmed to benefit for greenhouse gases reduction, and thus the property of blend fuel should be understanded the detail to support the utilization in aircraft. Low flammability limit (LFL) is a key property of jet fuel which should be sufficiently flammable to burn in combustor of aeroengine and meanwhile should be non-flammable for safety storage in fuel tank of aircraft. LFL of fuel could be influenced by integrating effects including molecule structure, intramolecular chemical bond energy and binding energy of molecule to molecule. Three types of theoretical models, based on different individual view including LFL of every pure hydrocarbon, stoichiometric concentration, and combustion enthalpy, present unsatisfactory simulation results, which can be deduced without integrating all potential influence factors together. The artificial neural network (ANN) approaches have been involved to bridge the relationship of the complex compositions in jet fuels with LFL. For providing adequate and available composition input, the boundary of fuel compositions has been extracted based on constrains of boiling point, flash point and freeze point coupling with statistic petroleum-based jet fuels. By clustering analysis, 43 critical classes of compositions, extracted as surrogate hydrocarbons based on with similar LFL within 1 % deviation, have been deployed as input matrix. ANN-LFL model, trained by only drop-in fuel with feature of Sigmoid function as an activation function, can distinguish drop-in fuel with non-drop-in fuel. ANN LFL model can predict LFL of drop-in fuel with 0.988 accuracy. The predict output value of non-drop-in fuel could present obvious deviation with traditional jet fuel. The optimization methodologies of ANN-LFL model could be improved the understanding of LFL and extend ANN in SAF utilization.

Study on the thermodynamic mechanism of external magnetic field on gas explosion characteristics

To investigate the thermodynamic mechanism of the magnetic field on the explosion characteristics of gases, experiments were carried out to study the influence of the applied magnetic field of 300 mT on the explosion characteristics of 5.7 % C2H6, 6.5 % C2H4 and 7.7 % C2H2 by volume. CHEMKIN-PRO software was used to simulate the three kinds of gas explosion chain reaction process. The chemical bond strength, stability and bond energy of the three gases were calculated and analyzed by Materials Studio software to derive the strength of chemical bond stability of the three gas molecules in the explosion process. The results show that the magnetic field weakened the breaking rate of CC, CC, and CC, the maximum explosion pressures of C2H6, C2H4, and C2H2 were reduced by 12.14 %, 16.47 %, and 18.71 %. The three gases carbon–carbon bond strength was weaker than the strength of the carbon-hydrogen bond, carbon-hydrogen bond was not easy to break, which in turn reduced the rate of generation of ·H in the chain initiation stage of the cleavage reaction, thus presenting a significant inhibitory effect of the magnetic field on C2H6, C2H4, and C2H2 explosions. The COOP of CC is 0.377 Ha, and the bond energy is 839 KJ/mol, which was greater than CC and CC, so the number of free radicals generated in the C2H2 cleavage reaction was lower, leading to a slower chain reaction rate which led to a stronger inhibitory effect of the magnetic field on C2H2 explosions than that on C2H6 and C2H4.

Understanding Photovoltage Enhancement in Metal-Insulator Semiconductor Photoelectrodes with Metal Nanoparticles.

A metal-insulator-semiconductor (MIS) structure holds great potential to promote photoelectrochemical (PEC) reactions, such as water splitting and CO2 reduction, for the storage of solar energy in chemical bonds. The semiconductor absorbs photons, creating electron-hole pairs; the insulator facilitates charge separation; and the metal collects the desired charge and facilitates its use in the electrochemical reaction. Despite these attractive features, MIS photoelectrodes are significantly limited by their photovoltage, a combination of the voltage generated from photon absorption minus the potential drop across the insulator. Herein, we use multiscale continuum modeling of the carrier, electrolyte, and interfacial transport to identify strategies for mitigating the deleterious potential drop across the insulator and enabling high MIS photovoltages. To this end, we model Ni/SiO2/n-Si photoanodes that employ a planar Ni film or Ni nanoparticles (np-MIS) and validate both models using experimental polarization curves and photovoltage measurements from the literature. The simulations reveal that the insulator potential drop is lower and hence achieves higher photovoltages for np-MIS structures than MIS structures because the electrolyte screens charge trapped at defect states between the semiconductor and the insulator. This electrolyte charge screening phenomenon can be further leveraged by using low loadings or small nanoparticles, which not only minimize the interfacial potential drop but also improve the photocurrent by enabling more light absorption. These insights contribute to the optimization of the np-MIS structures for sustainable energy conversion.

Physicochemical reactions in e-waste recycling.

Electronic waste (e-waste) recycling is becoming a global concern owing to its immense quantity, hazardous character and the potential loss of valuable metals. The many processes involved in e-waste recycling stem from a mixture of physicochemical reactions, and understanding the principles of these reactions can lead to more efficient recycling methods. In this Review, we discuss the principles behind photochemistry, thermochemistry, mechanochemistry, electrochemistry and sonochemistry for metal recovery, polymer decomposition and pollutant elimination from e-waste. We also discuss how these processes induce or improve reaction rates, selectivity and controllability of e-waste recycling based on thermodynamics and kinetics, free radicals, chemical bond energy, electrical potential regulation and more. Lastly, key factors, limitations and suggestions for improvements of these physicochemical reactions for e-waste recycling are highlighted, wherein we also indicate possible research directions for the future.

Role of Intragap States in Sensitized Sb-Doped Tin Oxide Photoanodes for Solar Fuels Production.

In view of developing photoelectrosynthetic cells which are able to store solar energy in chemical bonds, water splitting is usually the reaction of choice when targeting hydrogen production. However, alternative approaches can be considered, aimed at substituting the anodic reaction of water oxidation with more commercially capitalizable oxidations. Among them, the production of bromine from bromide ions was investigated long back in the 1980s by Texas Instruments. Herein we present optimized perylene-diimide (PDI)-sensitized antimony-doped tin oxide (ATO) photoanodes enabling the photoinduced HBr splitting with >4 mA/cm2 photocurrent densities under 0.1 W/cm2 AM1.5G illumination and 91 ± 3% faradaic efficiencies for bromine production. These remarkable results, among the best currently reported for the photoelectrochemical Br- oxidation by dye sensitized photoanodes, are strongly related to the occupancy extent of ATO's intragap (IG) states, generated upon Sb-doping, as demonstrated by comparing their performances with PDI-sensitized analogues on both undoped SnO2- and TiO2-passivated ATO scaffolds by means of (spectro)electrochemistry and electrochemical impedance spectroscopy. The architecture of the ATO-PDI photoanodic assembly was further modified via the introduction of a molecular iridium-based water oxidation catalyst, thus proving the versatility of the proposed hybrid interfaces as photoanodic platforms for photoinduced oxidations in PEC devices.

Compatibility, Microstructure, and Mechanical Properties of a Dimethyl-Sulfoxide-Pretreated Graphene-Modified Asphalt Binder.

The surface of graphene was pretreated with dimethyl sulfoxide to enhance its dispersion in asphalt. To investigate the compatibility, microstructure, and mechanical properties of a dimethyl-sulfoxide-pretreated graphene (DG)-modified asphalt (DG asphalt). The interaction between asphalt and DG, DG dispersion, functional groups, tensile performance, microscopic structures, and micromechanical properties of the DG asphalt were characterized. Results indicate that DG with a particle size range from 0 to 8 μm is uniformly dispersed in asphalt. The irregular distribution of DG enhances the stress transfer distance, thus improving the energy consumption and mechanical properties of the DG asphalt. The preparation process involves physical blending, which reduces the saturated hydrocarbon content and increases the chemical bond energy, ultimately enhancing mechanical properties. Additionally, the surface of the DG asphalt shows numerous smaller sized bee structures, which contribute to the hardening and smoothness of the asphalt surface. The stress is distributed uniformly across the surface of the DG asphalt, minimizing stress concentrations. Furthermore, the light components in asphalt are adsorbed by DG, forming intercalated structures that decrease the adhesion and energy dissipation when compared to base asphalt. The compressive stress within bee structures consumes more energy and enhances the anti-deformation capacity of the DG asphalt. However, at higher deformation levels, the slipping of intercalated DG decreases its anti-deformation capacity when compared to that of base asphalt. Nonetheless, the interaction between intercalated structures prevents rapid tensile failure in the DG asphalt.

Spatiotemporal Utilization of Latent Heat in Erythritol‐based Phase Change Materials as Solar Thermal Fuels

AbstractSolar thermal fuels (STFs) have been particularly concerned as sustainable future energy due to their impressive ability to store solar energy in chemical bonds and controllably release thermal energy. However, currently studied STFs mainly focus on molecule‐based materials with high photochemical activity, toxicity, and compromised features, which greatly restricts their applications in practical scenarios of solar energy utilization. Herein, we present a novel erythritol‐based composite phase change material (PCM) as a new type of STFs with an outstanding capability to store solar energy as latent heat in its stable supercooling state and release thermal energy as needed. This composite PCM with stored thermal energy can be maintained stably at room temperature and subsequently release latent heat as high as 224.9 J/g during the crystallization process triggered by thermal stimuli. Remarkably, solar energy can be converted into latent heat stored in the composite PCM over months. Through mechanical stimulations, the released latent heat can increase the temperature of the composite up to 91 °C. This work presents a new concept of using spatiotemporal storage and release of latent heat in PCMs for solar energy utilization, making it a potential candidate as STFs for developing future clean energy techniques.

Spatiotemporal Utilization of Latent Heat in Erythritol-based Phase Change Materials as Solar Thermal Fuels.

Solar thermal fuels (STFs) have been particularly concerned as sustainable future energy due to their impressive ability to store solar energy in chemical bonds and controllably release thermal energy. However, currently studied STFs mainly focus on molecule-based materials with high photochemical activity, toxicity, and compromised features, which greatly restricts their applications in practical scenarios of solar energy utilization. Herein, we present a novel erythritol-based composite phase change material (PCM) as a new type of STFs with an outstanding capability to store solar energy as latent heat in its stable supercooling state and release thermal energy as needed. This composite PCM with stored thermal energy can be maintained stably at room temperature and subsequently release latent heat as high as 224.9 J/g during the crystallization process triggered by thermal stimuli. Remarkably, solar energy can be converted into latent heat stored in the composite PCM over months. Through mechanical stimulations, the released latent heat can increase the temperature of the composite up to 91 °C. This work presents a new concept of using spatiotemporal storage and release of latent heat in PCMs for solar energy utilization, making it a potential candidate as STFs for developing future clean energy techniques.

A strategy of combining energy‐resolved mass spectrometry and density functional theory for the recognition of forsythoside isomers

RationaleIsomerism is very common in nature, and the mass spectrometry (MS) behavior of isomers is highly similar, making their spectral analysis and identification difficult. Computational chemistry can effectively assist the study of MS spectra and molecule structures. Herein, three isomers of forsythoside (For‐A, For‐H, and For‐I) were successfully identified using energy‐resolved MS combined with density functional theory (DFT).MethodsThe MS scan spectra of the isomers were collected in electrospray ionization MS. The possible positive/negative ion adduct sites were investigated using the DFT method, and the molecular formation energy of each precursor ion was obtained. In the multireaction monitoring mode, the spectra of the common precursor ion → product ion pair of the three isomers were acquired under different collision energy, and the optimal collision energy (OCE) and maximum relative intensity (MRI) of each product ion were obtained. The energy of the broken chemical bond was calculated.ResultsThe experimental data showed that the product ions of [M + H]+ of the three isomers have the greatest differences in OCE and MRI and were the most suitable to distinguish the three isomers. The DFT data showed that there was a good positive correlation between the bond fragmentation energy calculated by the quasi‐molecular ion model and OCE. The results indicated that the energy of precursor ions and corresponding fragments could be correlated with their experimental spectra.ConclusionsA strategy of combining energy‐resolved MS and DFT was implemented on the recognition of forsythoside isomers, and this strategy was expected to be applied to the identification of more isomers.

Energy spectrum of selected diatomic molecules (H2, CO, I2, NO) by the resolution of Schrodinger equation for combined potentials via NUFA method.

To determine the properties of diatomic molecules, studying their chemical bond energy spectrum is essential since it enables the assessment of their characteristics. This research presents diatomic molecules spectroscopic characteristics and rovibrational energy (H2, CO, I2, NO). The Schrodinger equation is solved to determine these energies, considering the presence of a combination of two distinct potentials. the inverse quadratic Yukawa potential in combination with the screened modified Kratzer. This work used the Greene-Aldrich assumption and the Nikiforov-Uvarov functional analysis approach as analytical tools to solve the Schrodinger equation and determine the energy spectrum of diatomic molecules (H2, CO, I2, NO). The use of Mathematica software allows for the calculation of the eigenvalues of energy of the previously mentioned diatomic molecules (H2, CO, I2, NO) based on their rovibrational energies in the final equation. By comparing the eigenvalue findings with previous research, it was seen that the technique yielded the expected and desirable outcomes.

Effective Ion Charges in Ion Exchangers and Electrolyte Solutions

Structures, effective numbers of charges and molecular orbitals of ion pairs and representative fragments of a sulfocation exchanger in various ionic forms were calculated by the non-empirical quantum chemical method of LCAO MO. The effective charges of ions in accordance with the principles of the molecular orbital method were fractional values. For contact ion pairs, where the effective ion charges were experimentally measured by X-ray absorption spectroscopy, we obtained full agreement with the calculated values. The charge numbers of cations and anions differed in both hydrate-separated and ion-exchange systems due to the fact that the oxygen atoms of hydrated water molecules influenced the formation of molecular orbitals. According to the obtained values of the numbers of charges and interionic distances, the energies of the electrostatic interaction of ions were calculated using the integral form of Coulomb's law. Experimental values of the energies of chemical bonds of counterions and fixed ions were obtained using the conductometric contact-difference method when measuring the specific electrical conductivity of MK-40 cation exchange membranes in the range of 20-50oC and according to the Arrhenius equation. The coordination of experimental and calculated chemical bond energies in the ion exchanger was achieved after the addition of hydrogen bond energy to the electrostatic interaction energy. In order to be able to completely nonempirically calculate the energies of chemical bonds in an ion exchanger, we took the value of the hydrogen bond energy as the excitation energy of the first energy level of deformation vibrations of water molecules having a value of 19.4 kJ/mol. A comparison of the contribution of the electrostatic interaction to the total binding energy of alkali metal cations with a fixed ion showed its small role in ion exchange and membrane transport, so that in the first approximation we can say that the transfer of alkali metal cations is determined by the breaking of the hydrogen bond. For cations of a larger charge (calcium), the electrostatic energy already makes a significant contribution, and for trivalent ions, the energies of the Coulomb interaction and hydrogen bonding are close to each other. The soliton mechanism of translation of the energy of deformation vibrations along a chain of water molecules is considered, which allows explaining the decrease in energy when several hydrogen bonds are broken.

Non-invasive current collectors for improved current-density distribution during CO2 electrolysis on super-hydrophobic electrodes

Electrochemical reduction of CO2 presents an attractive way to store renewable energy in chemical bonds in a potentially carbon-neutral way. However, the available electrolyzers suffer from intrinsic problems, like flooding and salt accumulation, that must be overcome to industrialize the technology. To mitigate flooding and salt precipitation issues, researchers have used super-hydrophobic electrodes based on either expanded polytetrafluoroethylene (ePTFE) gas-diffusion layers (GDL’s), or carbon-based GDL’s with added PTFE. While the PTFE backbone is highly resistant to flooding, the non-conductive nature of PTFE means that without additional current collection the catalyst layer itself is responsible for electron-dispersion, which penalizes system efficiency and stability. In this work, we present operando results that illustrate that the current distribution and electrical potential distribution is far from a uniform distribution in thin catalyst layers (~50 nm) deposited onto ePTFE GDL’s. We then compare the effects of thicker catalyst layers (~500 nm) and a newly developed non-invasive current collector (NICC). The NICC can maintain more uniform current distributions with 10-fold thinner catalyst layers while improving stability towards ethylene (≥ 30%) by approximately two-fold.

Silicate glass fracture surface energy calculated from crystal structure and bond-energy data

We present a novel method to predict the fracture surface energy, γ, of isochemically crystallizing silicate glasses using readily available crystallographic structure data of their crystalline counterpart and tabled diatomic chemical bond energies, D0. The method assumes that γ equals the fracture surface energy of the most likely cleavage plane of the crystal. Calculated values were in excellent agreement with those calculated from glass density, network connectivity and D0 data in earlier work. This finding demonstrates a remarkable equivalence between crystal cleavage planes and glass fracture surfaces.

Improving mechanical properties and durability of polyether sealant in prefabricated buildings with titanium dioxide and graphene

The silane-modified polyether sealant is widely applied to fill the gaps between external walls in prefabricated buildings and to bear the deformation of joints. However, the weak tensile strength and poor ultraviolet and moisture resistance of sealant lead to severe degradation, posing threat to the building waterproofing and safety. To address the problems, titanium dioxide and graphene were adopted to improve the mechanical properties and durability of sealant. The tack-free time, tensile properties, ultraviolet resistance, and hydrophobic performance of pristine and modified sealant were investigated and the enhancement and erosive resistance mechanisms of modified sealant were revealed by microscale characterization. Results indicated that modified sealant with low content of titanium dioxide had greater tensile strength and ultraviolet resistance. The crystalline form of titanium dioxide and produced Si-O bond enhanced the ultraviolet resistance. Moreover, the 0.8% graphene-modified sealant possessed superior moisture resistance with 23% increased contact angle. Graphene increased the surface roughness and generated π-conjugated structure, improving sealant hydrophobicity. It is revealed that the enhanced properties were ascribed to the spatial structure of fillers and chemical bond energy. This work provides a novel sealant with high ultraviolet resistance and hydrophobicity, facilitating the development of durable and low-maintenance prefabricated buildings.