The development of traditional luminescent materials(such as cadmium-based quantum dots and lead halide perovskites)is intrinsically limited by their reliance on toxic heavy metals(e.g.,Cd and Pb),which raises severe environmental and health risks throughout their lifecycles.Therefore,the transition toward eco-friendly alternatives,including cadmium-free quantum dots,lead-free halide perovskites,and rare-earth-doped phosphors,has become a pivotal research imperative.Currently,the design and optimization of such materials rely on inefficient trial-and-error experimental paradigms,which often fail to overcome critical bottlenecks in luminous efficiency,environmental stability,and interfacial compatibility.This review systematically outlines the current landscape and technical challenges of environmental-friendly luminescent materials.It highlights how computational techniques,particularly density functional theory,allow the accurate prediction of optoelectronic properties in core-shell structures and the elucidation of defect-induced non-radiative recombination mechanisms,thus facilitating rational material design and property optimization.In addition to theoretical calculations,data-driven technologies further accelerate material screening by leveraging standardized databases and machine learning models,having already yielded high-stability phosphors and high-efficiency narrowband emitters.Finally,an outlook on the synergy between computational and data-driven approaches to overcome existing research and development barriers is provided.Future efforts must focus on deepening the integration of these technologies to advance the practical deployment of environmental-friendly luminescent materials in display and lighting applications,thereby driving the sustainable transformation of the optoelectronics industry.

Hydrogen storage applications require efficient catalysts for the hydrogen dissociation reaction (HDR). This work evaluates the catalytic efficiency of pristine and first-row transition metal (TM)-encapsulated Zn12O12 nanocages (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) acting as single-atom catalysts (SACs) toward the HDR. Spin-state analysis revealed the stable configurations of the TM-Zn12O12 catalysts. All H2···Zn12O12 and H2···TM-Zn12O12 complexes exhibited negative corrected adsorption energies (−1.39 to −3.42 kcal/mol) accompanied by slight H-H bond elongation, indicating mild activation. Transition-state analysis showed further activation of H2 over the entire catalyst surface via heterolytic hydrogen cleavage, with the Co-Zn12O12 catalyst displaying the most favorable predicted catalytic performance (activation barrier of 12.23 kcal/mol). During hydrogen migration, one dissociated H atom shifted to a Zn atom while the other transferred to an O atom. The Zn → H1 and H2 → O charge transfer identified in all complexes was the key step driving H-H bond dissociation, and the interacting species in the transition-state and product structures displayed partially covalent interactions, consistent with optimum catalytic performance. These findings provide an adequate basis for the rational design of highly effective SACs for the HDR. The geometries, spin states, and energetics of the pristine and TM-encapsulated Zn₁₂O₁₂ nanocages and their hydrogen complexes were investigated at the M06-2X level of theory, using the 6-311+G** basis set for non-TM atoms and the LANL2DZ effective core potential for TM atoms. Multiple spin multiplicities were screened to locate the ground-state configuration of each catalyst. Adsorption energies were corrected for basis set superposition error via the counterpoise method. The HDR pathway was characterized by locating transition states and computing activation energy barriers. The nature of the charge transfer and bonding was probed through natural bond orbital (NBO) analysis, electron density difference (EDD) analysis, and the quantum theory of atoms in molecules (QTAIM). All calculations were performed using Gaussian09 with Multiwfn 3.7 for QTAIM.

Algal blooms arising from the eutrophication of water bodies are a global environmental issue. In this study, cationic starch-based (SC) coagulants with various charge densities were synthesized by etherification and used to harvest Microcystis aeruginosa, a popular microalga, in water. In this series of SC coagulants, charge density is a key structural factor. The SC samples were able to achieve excellent algal harvesting effects at low dosage levels over a wide range of charge density. As a result of enhanced charge neutralization, bridging, and sweeping interactions, SC-4 with the highest charge density exhibited superior coagulation performance, with a maximum harvesting efficiency of 99.25 % at 2.0 mg/L and over 90.00 % floc settlement within 5.0 min. The strong cationic nature of SC enhanced its affinity for algal cells, resulting in the formation of large, dense, and rapidly recoverable algal flocs. The interactions between algal cells and this cationic coagulant were examined using the extended Deryaguin-Landau-Verwey-Overbeek theory. In addition, several characterizations showed that SC coagulants could eliminate algal organic matter without compromising algal cell integrity. SC-4 exhibited remarkable superiority in coagulation over conventional inorganic coagulants in real algae-laden water. Therefore, this study proposes an efficient and environmentally friendly strategy for mitigating harmful algal blooms to improve the safety of aquatic environments.

A huge volume of shield slurry is generated in urban railway construction, and dewatering treatment is urgent need for its further resource utilization. Two series of organic polymer flocculants, including polyacrylamide(PAM) and starch-based ones, with varied charge features and chain architectures, were evaluated and compared in dewatering of shield slurry. For the three commercial, linear PAM flocculants, i.e., cationic(CPAM), anionic(APAM) and nonionic(NPAM), the two ionic PAMs exhibited better dewatering performance than NPAM due to higher hydrodynamic sizes of the ionic PAMs, causing their more efficient bridging flocculation effect. Differently, either linear or branched anionic starch-based flocculants had almost no dewatering effect; however, linear and branched cationic starch-based flocculants showed fairly good dewatering performance, especially for the branched one(NPCG-1) which was even superior to the three PAMs, specifically, the resultant filter cake moisture content and the slurry turbidity can be reduced from 95.00% and 195.30NTU to 22.27% and 3.00NTU, respectively; even though these starch-based flocculants had much lower hydrodynamic sizes. In addition to the bridging flocculation effect, the charge neutralization of the cationic flocculants was critically contributed to the dewatering, moreover, the branched chain architecture of NPCG-1 further weakened the thickness of electric double layer of slurry particles and enhanced the adsorptive bridging flocculation, by arranging and improving the adsorption sites along the grafted chains. Moreover, NPCG-1 generally featured compact and stable flocs with strong deformation resistance and relatively low slurry viscosity with high permeability. NPCG-1 is thus more attractive in practical applications because of its superior dewatering performance and environmentally-friendliness.

Dye wastewater poses serious environmental risks because of its high ecotoxicity; however, conventional flocculation and ultrafiltration often suffer from limited dye removal efficiency and severe membrane fouling. This study simply synthesized a novel starch-based flocculant (CS-ECH) with cationically branched structure by slight crosslinking of a linear cationic starch (CS) with epichlorohydrin. CS-ECH, as ultrafiltration pretreatment, was applied to remove acid green 25 (AG25) in water, a typical synthetic dye. Compared with polyaluminum chloride and its linear precursor, the optimized CS-ECH showed superior flocculation efficiency including a wide effective dosage range (30.0-80.0 mg/L) and a high removal rate (99.24%). Its cationically branched structure bears a loose network conformation, enhancing bridging and sweeping effects, promoting the formation of large but loose flocs and thus high dye removal efficiency, in addition to efficient charge neutralization. The calculated interaction energy and coordination number from molecular dynamics simulations revealed CS-ECH had stronger interactions with and also captured more AG25 than CS due to the distinct structure of CS-ECH. The following ultrafiltration achieved a complete decolorization, minimized the flux decline with a steady-state normalized flux of 0.62, and mitigated reversible and irreversible fouling by 34.2% and 85.3% respectively, owing to the previous formation of a porous, easily detachable cake layer by CS-ECH. The flocculation-ultrafiltration combination also exhibited excellent membrane reusability and adaptability to various simulated dye wastewaters and an actual dye effluent. Overall, CS-ECH is a low-cost, environmentally-friendly, and efficient flocculant with notable application potentials in flocculation-ultrafiltration integrated systems for advanced dye wastewater treatment.

For an efficient confrontation of the exhaustion of nonrenewable energy sources issue, the storage of hydrogen as an eco-friendly and renewable alternative energy source has received considerable attention. Herein, the performance of pure and group 2B transition metal-doped metal oxide nanocages (M12O12 and TM-M11O12; where M = Zn, Mg, and Be; TM = Zn, Cd, and Hg) as single-atom catalysts for the hydrogen dissociation reaction (HDR) was investigated using DFT calculations. Regarding step-I of the HDR, all the investigated catalysts exhibited remarkable potentiality to adsorb the H2 molecule with negative BSSE-corrected adsorption energy values up to -5.22 kcal mol-1. In step-II, further activation for the H2 molecule over the surface of the M12O12 and TM-M11O12 catalysts occurred, and hence the transition state (TS) structure was obtained. Upon the energetic results, the Zn12O12-based catalysts exhibited higher performance toward the HDR compared to the Mg12O12- and Be12O12-based candidates. Furthermore, the Cd-Zn11O12 catalyst demonstrated the most promising catalytic activity with an activation energy of 9.58 kcal mol-1 for the H2⋯Cd-Zn11O12 complex. In step-III, one of two activated H atoms (H1) shifted to the Zn atom, whereas the other hydrogen atom (H2) migrated to the O atom. Analysis of natural bond orbitals and electron density difference outlined the charge transfer from M/TM atoms to their interacting hydrogen atom (H1) and from the O atom to the corresponding hydrogen atom (H2). Quantum theory of atoms in molecules outcomes demonstrated the partial covalent nature of the interactions within the TS structures, pinpointing the optimum catalytic efficiency. The obtained results will provide a comprehensive picture of the behavior of metal oxide-based SACs for HDR catalysis, and hence their performance for the hydrogen storage process.

As the number of chronic disease patients continues to climb, vast quantities of chronic disease drugs are continuously discharged into the wastewater treatment plants (WWTPs) and then are released to the receiving environment. However, the situations of pollution, removal, and consumption of chronic disease drugs in China were not studied. Here we investigated the mass load and removal efficiency of 14 chronic disease drugs in seven wastewater treatment plants (WWTPs) of Guangdong Province, China, and estimated the proportional usage of chronic disease drugs and the prevalence of chronic diseases by wastewater-based epidemiology (WBE) method. The results showed that all target chronic disease drugs were detected in the WWTPs, among which gliclazide, valsartan, and bezafibrate were the mainly detected antidiabetic drug, antihypertensive drug, and antihyperlipidemic drug, respectively. The aqueous removal rates of chronic disease drugs ranged from -163 %-100 % in studied WWTPs, and most chronic disease drugs were mainly removed at anaerobic stage in WWTPs that using Anaerobic-Anoxic-Oxic treatment technologies. Mean mass loads of chronic disease drugs in the influent of seven WWTPs ranged at 72-318099 mg·d-1 (valsartan), and mean emission of chronic disease drugs in seven WWTPs ranged at 0-56.3 mg·d-1·1000 inhabitant-1 (valsartan). Based on the WBE method, the prevalence of diabetes, hypertension, and dyslipidemia estimated by gliclazide, glipizide, valsartan, and bezafibrate in this study was consistent with those obtained via cross-sectional survey. The results formulated the contamination characteristics of chronic disease drugs in China and assessed the accuracy of chronic disease drugs used for disease prevalence estimation.

Dye effluent has become a challenging problem in wastewater treatment. Ultrafiltration (UF) is a popular method to purify dye effluent, but membrane fouling is a major problem seriously restricting its wide applications. A novel cationic dendritic starch-based flocculant (CL-CS-G) was designed and fabricated. The performance and mechanism of CL-CS-G in alleviation of membrane fouling during the successive flocculation-UF treatment of Acid Green 25 effluent, a typical industrial dye, were evaluated. Compared with polyaluminum chloride (PAC), CL-CS-G showed a lower loss of water flux but a less required dosage, besides, this dendritic flocculant could effectively reduce both reversible and irreversible fouling, and its irreversible fouling resistance was even reduced by 91.2 %, because of its distinct structural feature. The hyperbranched structure of CL-CS-G, with relatively loose and net-like configuration but also abundant reactive end-groups contained, caused higher bridging and sweeping flocculation effects in addition to charge neutralization; moreover, produced larger but looser dye flocs, than PAC and its linear analogue, resulting in a looser and porous cake layer, more easily cleaned up, and thus a higher efficiency in alleviation of membrane fouling. The high performance of CL-CS-G in flocculation and alleviation of membrane fouling was confirmed by its high economical efficiency, good reusability of the treated membrane, and effective purification of two other dye effluents and a simulated real dye mixture. CL-CS-G is an efficient, low cost and environmental-friendly flocculant, and thus has high application potentials in pretreatment of dye effluents and alleviation of membrane fouling.

Sophorose is a rare and valuable disaccharide with an unusual /3-1,2 bond. Despite the relatively widespread interest in sophorose, the information regarding sophorose is limited because sophorose is not readily accessible. Thus, we used Candida bombicola ATCC 22214 for the efficient fermentative production of sophorose using glucose and soybean oil as substrates. In addition, an integrated separation process comprising precipitation, extraction, electrodialysis, and column chromatography was developed to purify the sophorose. Sophorose (approximately 36 g/L) was produced under optimized fermentation conditions in terms of the feeding strategy and enhanced mass-transfer efficiency. Thereafter, approximately 38 % of sophorose (purity above 99 %) was recovered from fermentation broth through the proposed process. This study provides an efficient approach for the large-scale preparation of sophorose, which is helpful for its practical application and in-depth research.

Hydroxychloroquine (HCQ) as an antiviral pharmaceutical has been widely detected in the aquatic environment. Adsorption is an effective method for removal of HCQ, but the quantitative study of the adsorption interactions is unclear. In this study, a carboxylated lignin-based sponge (PLC) was fabricated, and the adsorption contributions of electrostatic attraction (EA), hydrogen bond (HB), and π-π electron donor–acceptor (π-π EDA) interactions were quantitatively investigated. The results showed that PLC exhibited excellent adsorption performance under wide pH range (4.0 < pH<11.0), with the highest adsorption capacity of 0.165 mmol/g. Inhibitor and molecular probe experiments showed that EA and HB were the main contributors to adsorption at neutral and basic pH ranges, respectively. A linear correlation model of the carboxyl groups of lignin-based sponges with the adsorption capacity of EA, HB, and π-π EDA interactions of HCQ (R2 > 0.822) and three molecular probes (R2 > 0.749) was established, respectively. The optimal adsorption capacity was achieved by the synergistic combination of the deprotonated carboxyl of PLC with the HB of Ka1 amino, EA of Ka2 amino, and the π-π EDA of the quinoline ring. This study provided a new strategy for the quantitative construction of structure–activity relationships of adsorbents.

UV-curable bio-based resins are widely used in the UV curing field. However, the current UV-curable bio-based resins for the application of nail polish still have the problems of too high viscosity and insufficiently excellent mechanical properties. In this study, a soybean oil-based acrylate photosensitive resin is synthesized by using epoxidized soybean oil as a raw material and reacting it with acrylic acid. The results show that the viscosity of soybean oil-based acrylate can achieve 8.31 Pa∙s, and the UV-cured film prepared by soybean oil-based acrylate and anhydride derivatives can obtain a tensile strength of 35.36 MPa and an elongation at break of 67.8%. In addition, the soybean oil-based acrylate is further reacted with isophorone diisocyanate to obtain soybean oil-based polyurethane acrylate, which can be thermally stable at 90 °C for 7 d. And then, the UV-cured film constructed by soybean oil-based polyurethane acrylate and anhydride derivatives are prepared, and the elongation at the break of the cured films can be up to 320%. This work provides a solvent-free approach by using biomass raw materials to form polyurethane acrylic resins, which have promising potential in the application of nail polish.

Solar-driven hydrogen peroxide (H2O2) production represents a sustainable alternative to energy-intensive industrial processes, yet its efficiency is hindered by poor charge separation and sluggish reaction kinetics. Here, a structurally adaptive strategy is proposed to create highly asymmetric multi-active-site architectures by synergistically integrating sulfur (S) dopants and single-atom zinc (Zn) species into the repeating units of 1D and 2D carbon nitride (C3N4) frameworks, i.e., C3N4 nanotube (CNT) and sheet (CNS). In this structure, S/Zn and N/O atoms contribute to the conduction and valence bands, respectively, providing multiple charge transfer pathways for photogenerated carriers to achieve efficient spatial separation. The electron delocalization promoted by the highly asymmetric configuration optimizes O2 adsorption on Zn atoms and reduces the energy barrier for *OOH intermediate formation. Consequently, the optimized S-CNS-Zn and S-CNT-Zn catalysts exhibit remarkable H2O2 evolution rates of 1724 and 2708 µmol g-1 h-1, ≈72.1 and 17.5 fold higher than pristine C3N4, with an apparent quantum yield of 6.28% and 9.88% at 420 nm and solar-to-chemical conversion efficiency of 0.37% and 0.52%, respectively, surpassing most previously reported values. This work provides atomic insights for the design of multiple asymmetric catalytic sites.

A series of novel cationic modified actinia-shaped composite coagulant (AMS-C), with similar tentacle length and distribution but different charge density (CD), was successfully designed and fabricated by combination of a cationic graft starch and attapulgite (ATP). AMS-C shows a high efficiency in coagulative removal of Microcystis aeruginosa from water over a wide pH range. The algae-harvesting efficiency of optimized AMS-C can reach to 92.27 % only within 1.0 min after settlement and its maximal harvesting efficiency is as high as 99.25 % at the optimum dosage of 1.5 mg/L. This can be attributed to its special composited structure with abundant cationic long tentacle chains. CD of AMS-C is a key structural factor. AMS-C with a relatively high CD obviously enhanced the coagulation efficiency and settling performance through the improved charge neutralization, besides, the distinct long tentacle chains of AMS-C allowed its easy accessibility and tightly contacted with the algal cells, and thus facilitated the formation of large, dense and fast regrowing algal flocs by the enhanced bridging and sweeping effects. The aforementioned effects were together contributed to the effective removal of algae. The effective interactions between microalga cells and the composite coagulants were also verified using extended Deryaguin-Landau-Verwey-Overbeek theory. Moreover, AMS-C was able to remove Microcystins-LR without destroying the cells, and still maintained a high algae-harvesting efficiency in real water bodies. Therefore, AMS-C, with the advantages of high-performance, environmentally-friendliness and low-cost, has notably promising application prospects in effective treatment of harmful algal blooms.

A novel nonionic starch-based antiscalant (St-g-GMA) was designed and obtained by graft copolymerization of starch and glycidyl methacrylate (GMA). St-g-GMA not only achieved an obvious reduction of CaSO4 scaling in static test, but also effectively mitigated the flux decrease in dynamic reverse osmosis (RO) system. This improvement is ascribed to the grafted poly(GMA) chains on St-g-GMA. A suitable grafting ratio of this starchbased antiscalant achieve a high performance cost in control of CaSO4 scaling. Combination of the apparent antiscaling performance, observation under scanning electron microscopy, energy dispersive x-ray spectroscopy unit, x-ray diffraction pattern, conductivity measurement, and dispersion experiment, the scale-inhibition mechanism of St-g-GMA was investigated and mainly attributed to chelation, dispersion and lattice distortion effects. The oxygen-containing groups on poly(GMA) chains such as epoxy groups can chelate with Ca2+, causing the induction time of crystallization prolonged; St-g-GMA with the distinct branched chain configuration can well disperse the formed microcrystal of CaSO4. Moreover, molecular dynamics simulations confirmed that the grafted poly(GMA) chains well bind to the crystal surfaces and the oxygen-containing groups could even enter the crystal lattice to inhibit the crystal growth and change the morphologies. St-g-GMA still mitigated the flux decrease notably in treatment of a synthetic seawater during a 24-h RO measurement. This study provided an efficient, environmentally-friendly and low-cost antiscalant with high application potentials.

Tetracycline (TC), as a typical representative of antibiotic pollutants, persists in surface water and wastewater, and there is an urgent need to develop new treatment technologies to address this issue. Supramolecular organic frameworks (SOFs) can activate peroxymonosulfate (PMS) to oxidize TC, but they often suffer from poor activity and hydrostability. To address these issues, this study innovatively introduced 4,4 ',4 ''-[(1,3,5-triazine-2,4,6-triyl) tris(azanediyl)] tribenzoic acid (H3TATAB) as a ligand to synthesize functionalized Zr based CUGB-SOFs. The morphology and structure of the CUGB-SOFs were characterized, revealing that adjacent H3TATAB molecules are interconnected through double hydrogen bonds, intertwine, and entangle with each other, ultimately forming an extremely complex two-dimensional wavy layered structure. Doped by multi-metal (Co, Cu, Fe), the CUGB-SOFs can effectively and consistently activate peroxymonosulfate (PMS) to generate abundant singlet oxygen (1O2) for the degradation of TC. Especially after cycles of experiments, CUGB-SOF-Fe still maintained TC degradation efficiency as high as 84.49 %, which breaks through the understanding of traditional hydrogen bond structure. It is believed that Zr dominates the aqueous stable, allowing CUGB-SOF-Fe to act as an electron shuttle, promoting PMS activation and thereby accelerating TC degradation. Finally, combined with the identification of key reactive oxygen species and the analysis of intermediate products by mass spectrometry, the degradation reaction mechanism of TC was proposed.