Designing multifunctional catalysts for low-temperature co-oxidation of volatile organic compounds (VOCs) and CO is challenging, as conventional catalysts cannot simultaneously achieve VOCs activation and CO poisoning resistance below 200 degrees C-where CO preferentially adsorbs and severely inhibits VOCs oxidation. Herein, we proposed a density functional theory (DFT)-guided atomic engineering strategy integrating d-band center modulation and adsorption energy screening to construct metal-organic frameworks (MOFs)-hosted Au-Pt single-atom alloys (SAAs). By leveraging the coordination confinement of UiO-66 to stabilize Au-Pt SAAs sites, the optimized Au-Pt SAAs/UiO-66 catalyst achieved exceptional performance in co-oxidation of toluene and CO, attaining 90 % toluene conversion at 160 degrees C with robust stability under CO-poisoning conditions. Mechanistic studies and DFT calculations revealed that atomically dispersed Au sites induced Pt delta--Au delta+ charge polarization on Pt nanoparticles charge polarization via interfacial electron transfer, weakening CO adsorption while enhancing toluene activation through dual-pathway mechanisms (Eley-Rideal and Langmuir-Hinshelwood) mechanisms. This synergy decouples the traditional trade-offs between activity and stability, offering a 4.7-fold higher turnover frequency than conventional Pt catalysts. Our work established a paradigm for electronic cooperativity in MOF-hosted SAAs, providing atomic-level insights into the design of multifunctional catalysts for environmental remediation.

Cross-scale assembly of metal(sub)nanoparticles and/or single atoms into millimeter/nanostructured metal monolithic cat-alysts(Min-SMCs)is highly appealing for sustainable water cleanup,due to energy-efficient catalyst recyclability,high infra-structure compatibility,and low metal-releasing risks.However,it is still far from establishing a common paradigm for practical catalytic water purification,which requires not only high-performance metal catalysts that drive pollutants mineralization/conversion but also highly efficient reaction processes and systems that enable scalable deployment.Herein,we discuss the state-of-the-art status in the design of Min-SMCs and their challenges encountered in activating hydrogen peroxide,persulfate,and ozone as well as coupled catalytic processes for water decontamination.By bridging the gap between materials chemists and water engineers,who are both interested in developing new Min-SMCs but possess different expertise and focus areas,we propose an acronym"NICER"framework for sustainable Min-SMCs design comprising five priority themes:near-zero carbon footprint(N),intensifying catalytic processes(I),cost management(C),emerging contaminant elimination(E),and resource recovery(R).The proposed"NICER"paradigm fostering Min-SMCs innovation will stimulate application-oriented pilot-and full-scale trials for(de)centralized water purification,promote societal acceptance to revolutionize clean water production,and ultimately advance water resilience toward Sustainable Development Goals 6.

Efficient and low-carbon strategy degradation of recalcitrant emerging pollutants, crucial for water ecosystem safety, remains a significant challenge. Herein, using the nontoxic nature polymer of agarose as a structuredirected material, we reported a hierarchical self-floating metal-free monolithic aerogel through a feasible and calcination-free intermolecular hydrogen bonding and Van der Waals force-oriented self-assembly cross-linking reaction. Activated carbon and g-C3N4 were elaborately integrated into the three-dimensional monolithic aerogel to form synergistic adsorption and catalysis sites in the tailored macro-/nano-scale interpenetrating network structures. The developed adsorption sites not only promoted the rapid pollutant enrichment but also enhanced the formation of key photogenerated active species (O2 center dot- and center dot OH) via lowering the formation energy of intermediates (*HO-OH and *OOH). This phenomenon endowed the aerogel catalyst with adsorption-reinforced catalysis performance for the efficient and safe removal of carbamazepine. Impressively, besides its excellent stability and reusability, the aerogel catalyst exhibited 94.88 +/- 0.03-100 +/- 0 % removal of ten kinds of coexisting trace antibiotics (100 mu g/L for each) from the real water matrices while simultaneously demonstrating a long-lasting catalysis activity (120h) for continuous flow under solar light. This work provides a scalable and cost-effective strategy for constructing environmentally adaptable metal-free aerogel catalysts and highlights their potential in sustainable wastewater purification applications.

Polymorphic MoS2 is a promising piezocatalyst for peroxymonosulfate (PMS)-based advanced oxidation processes (AOPs). Although the non-centrosymmetric 3 R phase can sustain piezoelectric polarization even in its bulk form, its practical piezocatalytic potential and the specific regulatory role of piezoelectric polarization in PMS activation remain largely unexplored. Herein, bulk 3R-MoS2 was synthesized and subjected to ball-milling to develop an efficient piezocatalyst (BM-3R-5) for water remediation. Under ultrasonic stimulation, the piezo-activated BM-3R-5/PMS system achieved > 95% removal across a diverse range of organic pollutants (kobs = 0.0284–0.0752 min−1), significantly outperforming previously reported nanostructured 2H-MoS2 piezocatalyst. Crucially, mechanistic investigations (scavenging experiments, photoluminescence, and chemical probes) revealed that strain-induced piezoelectric polarization fundamentally alters the PMS activation pathway. Unlike purely nonradical process (driven by surface Mo-PMS* complexes) observed during chemical activation, the piezopotential promoted the interfacial charge transfer between MoS2 and PMS, triggering a cooperative nonradical/radical degradation mechanism. Furthermore, the ball-milled catalyst demonstrated robust piezocatalytic activity under simple low-frequency aeration, achieving degradation efficiencies comparable to the ultrasound-driven system while offering lower energy consumption and noise. This work provides a cost-effective, noble-metal-free piezocatalyst for AOPs and delivers fundamental engineering insights into how piezoelectric polarization dictates heterogeneous PMS activation pathways.

As the growing presence of antibiotic residues in environmental water bodies poses an increasing risk to ecological safety and human health, developing simple and efficient methods for the targeted detection of antibiotics is of particular importance. In this study, we propose a simple method for the one-step hydrothermal synthesis of N, S-co-doped carbon dots (N, S-CDs) using disulfide bonds from discarded badminton shuttlecocks. We investigated the effects of different synthesis temperatures on its performance and confirmed the method’s excellent performance in detecting tetracycline (TC) concentrations, with results demonstrating that varying synthesis temperatures affect the degree and distribution of carbonization, thereby influencing fluorescence intensity. Consequently, employing N, S-CDs-180, which exhibits optimal photoluminescence properties, as the sensing probe for the detection of TC solutions at varying concentrations yielded an excellent linear equation for fluorescence quenching and the detection limit is 1.963 mg/L. Additionally, the fluorescence stability of N,S-CDs-180 was investigated in laboratory water, tap water, seawater, lake water, and industrial wastewater, all of which demonstrated exceptional environmental adaptability. Furthermore, a systematic investigation into the target selectivity of N, S-CDs-180 toward various antibiotics revealed that this material exhibits a sensitive quenching response specifically to tetracycline-class antibiotics while showing no quenching effect on non-tetracycline antibiotics, collectively indicating that the as-prepared N, S-CDs can serve as potential fluorescent probes for the highly selective detection of tetracycline-class antibiotics in complex aqueous systems.

Integration of metal single atoms and clusters into a unified ensemble remains highly challenging toward addressing complex Fenton-catalysis processes and industrial applications. In this study, cobalt single-atoms (Co-SAs) and atomic clusters (Co-ACs) were strategically encapsulated in the millimetric Si/Al-rich ZSM-5 (Co-M-ZSM), acting as well-defined and synergistic metal ensembles that enable enhanced catalytic performance under complex Fenton-like reaction conditions. The resulting Co-M-ZSM, featuring Co-O4 and Co-Co3 coordination, exhibits rapid kinetics in micropollutant degradation and strong resistance to water-matrix interference. The combined experimental and theoretical studies reveal that the synergy between Co-SAs and Co-ACs upshifts the d-band center of Co toward the Fermi level, promoting the spillover of excess electrons from Co-ACs to peroxymonosulfate (PMS). This electronic modulation therefore shortens the formation pathway of surface atom oxygen and lowers the activation energy barrier of PMS to simultaneously generate radicals (SO4 center dot- and center dot OH) and nonradicals (1O2 and CoIV=O). Moreover, a confined microenvironment in nanoporous Co-M-ZSM is established, by which the radical-nonradical synergy can be stabilized and hence the interference from complex water matrices is minimized. This work establishes an atomic-cluster-reinforced single-atom catalytic paradigm and provides fundamental insights into electronic structure modulation for robust and sustainable environmental catalysis.

Selective removal of phenolic micropollutants is critical for sustainable water treatment. This study reports a distinct nonradical peroxymonosulfate (PMS) activation pathway with unique selectivity for phenolic compounds using Mg(OH)(2). Unlike the conventional advanced oxidation processes, the Mg(OH)(2)/PMS system operates through a hydrogen bond (HB)-mediated mechanism. Mechanistic evidence reveals that basic surface hydroxyl groups on Mg(OH)(2) and deprotonated SO52- act as HB acceptors, forming a dynamic complex with phenolic contaminants (hydrogen bond donors) and water molecules. This interfacial HB network facilitates rapid proton transfer which is mediated by the catalyst and water, triggering PMS decomposition and pollutant degradation. Integrating experimental results with theoretical modeling, the degradation rate constant is revealed to be positively correlated with the hydrogen-donating ability of the phenolics which can be indexed by the highest occupied molecular orbitals. While mineralization is limited (similar to 6%), the system proved highly effective for the selective transformation and detoxification of phenolic contaminants in complex matrices. This work elucidates the role of many-body hydrogen bonding in heterogeneous catalysis, offering a promising strategy for the targeted, low-carbon remediation of phenolic-rich wastewater.

Low-entropy non-depolymerizing upcycling of waste plastics into value-added products is promising, as it can avoid energy-intensive depolymerization process. Here, we report a mechanochemical approach for the direct functionalization of plastics with polyoxometalate (POM) molecules. The resulting POM-plastic composites retain integrated plastic chains and exhibit strong potential for NO2 sensing. Among the composites, phosphotungstic acid/polyethylene terephthalate (PW12-PET) achieves a low limit of detection (10.52 ppb) and fast response/recovery times (19.2 s/13.5 s at 5.0 ppm), and shows practical applicability after device assembly. Moreover, it exhibits high selectivity against ten interfering gases. Mechanistic studies reveal that PET transfers multiple charges to PW12. It not only activates new bridge-oxygen sites on PW12 but also maintains a moderate adsorption strength, enabling rapid NO2 response. This work represents a promising example of direct non-depolymerizing upcycling of waste plastics into value-added functional materials.

A Cu-O-Bi bond-engineered CuO catalyst (FB-CuO) was constructed on copper foam via in-situ growth to break the symmetry of the CuO coordination environment and accelerate Cu redox cycling during peroxymonosulfate (PMS) activation. Its activation mechanism was systematically investigated through quenching experiments, electron paramagnetic resonance (EPR), metal-site poisoning tests, electrochemical analysis, spectral characterization, and density functional theory (DFT) calculations. FB-CuO achieves 93.32% atrazine (ATZ) degradation within 60min, exhibits excellent reusability over six cycles, maintains over 65% removal efficiency in tap water and lake water, enables 12h continuous rhodamine B removal in a flow-through reactor, and shows good selectivity toward other nitrogen-containing organic pollutants. Mechanistic results demonstrate that Cu-O-Bi sites optimize the microenvironment of Cu centers, enhance PMS adsorption, and accelerate the Cu(II)/Cu(III) redox cycle for radical generation, while ATZ coordinates with surface Cu sites through Cu-N bond formation, promoting Cu(II) reduction to Cu(I) and further accelerating PMS activation and Cu redox cycling. These findings establish a mechanistic framework for coupling active-site engineering with catalyst-pollutant interaction to intensify PMS activation, and provide a general design principle for robust structured catalysts in persulfate-driven environmental catalysis.

Subsurface contamination by light non-aqueous phase liquids (LNAPLs) poses long-term environmental risks, which is significantly influenced by the dynamic coupling of transient water table fluctuations (WTFs) and stratigraphic heterogeneity. To assess aquifer vulnerability and decouple these multiscale physical processes, we propose a macroscopic dimensionless framework governing dynamic LNAPL redistribution and capillary barrier failure. Within this framework, three key dimensionless parameters are established: a maximum spatial coupling index (ƞmax) defines the spatial continuity prerequisite for transient pressure transmission; a modified Bond number (Bo*) determines the macroscopic threshold for hydraulically driven interfacial capillary barrier failure; and a macroscopic capillary number (Camacro) scales the kinetic competition between vertical contaminant penetration and lateral spreading. By factoring out the constant geometric constraints of our specific quasi-2D experimental setup, the dynamic component of this kinetic regulator is further isolated as a system-level parameter (Ca*). To validate this theoretical approach, systematic 2D sandbox experiments were conducted within stratified systems featuring distinct coarse-over-fine (C-F) and fine-over-coarse (F-C) interfaces under varying WTF amplitudes, initial water tables, and fluctuation rates. The experimental results reveal that LNAPL redistribution in F-C structures follows a threshold-controlled mechanism governed by macroscopic displacement pressure, closely matching the dual critical breakthrough conditions of ƞmax ≥ 1.0 and Bo* > 1.0. Conversely, C-F structures lacking interfacial capillary barriers exhibit a rate-dependent allocation mechanism, where lower Ca* values significantly promote lateral hazardous plume expansion via pore-scale capillary wicking compared to high-rate conditions. External validation across multiple fluid datasets confirms that this framework provides a first-order predictive boundary, offering essential guidelines for evaluating contaminant fate, capillary barrier stability, and overall environmental risk in highly dynamic groundwater systems.

Controllable modulation of Rashba spin-orbit coupling (RSOC) in two-dimensional (2D) quantum systems remains a key challenge in advancing next-generation spintronic devices. Taking MoSi2N4 as a prototype, this study designs a series of 2D semiconductors with significantly enhanced RSOC by strategically incorporating heavy elements and applying structural engineering techniques. Results demonstrate that substituting C and Bi at the A and Z sites in the MoSi2N4 framework efficiently activates substantial RSOC. Further structural modifications to the MXAZ2 system yield even stronger RSOC strength (alpha R), with values such as 2.09 eV & Aring; in HfTeCAsBi. Detailed characteristic analysis indicates that there is a strong correlation between the work function difference (Delta Phi), the dipole moment (mu) and alpha R. External field modulation show that biaxial strain, uniaxial strain, and out-of-plane electric fields can dynamically adjust alpha R through lattice distortion and interfacial charge redistribution. Additionally, the short channel length of HfSeCAsBi-based spin field-effect transistors (s-FETs) provides significant advantages for high-density device integration. This work can offer valuable theoretical insights for band engineering in high-performance spintronic applications.

MA 2 Z 4 -based 2D materials enable tunable Rashba spin–orbit coupling. Intrinsic RSOC can be achieved via structural engineering and elemental substitution, while its strength is further adjustable through strain and electric fields.

The development of low-cost and efficient catalysts for volatile organic compounds (VOCs) oxidation remains a major challenge in industrial catalysis, particularly under humid conditions where the stability of traditional cluster-doped catalyst is often compromised. Metal-functionalized covalent organic frameworks (COFs), which integrate the catalytic activity of metal centers with the structural stability of COFs, offer a promising platform for designing robust catalysts. In this work, a series of transition metal-coordinated hexaazatriphenylene frameworks (TM-HAT, TM = Mn, Fe, Co, Ni, Cu, Zn) were designed for the oxidation of typical non-halogenated VOCs. Among them, Mn-HAT and Co-HAT demonstrated superior catalytic activity and CO2 yield. Notably, MnHAT achieved complete conversion of ethyl acetate at 220 degrees C, together with remarkable long-term stability (70 h) and exceptional water resistance-retaining nearly 100% efficiency under 5 vol% water vapor. This exceptional water tolerance originates from the stable coordination environment of the Mn nodes within the crystalline HAT, which prevents active-site leaching and structural degradation under humid conditions. Comprehensive characterization revealed that the outstanding performance of Mn-HAT originates from its high lattice oxygen content (Olatt/Oads = 1.70), abundant pyrrolic/pyridinic N species, and superior low-temperature reducibility. Furthermore, in-situ DRIFTS and post-reaction analysis confirmed that the catalytic oxidation follows the Mars-van Krevelen (MVK) mechanism, involving lattice oxygen consumption and the reduction of high-valence Mn species (Mn4+/Mn3+ to Mn2+). This study highlights the significant potential of TM-HAT as efficient and stable catalysts for industrial low-temperature VOCs removal under realistic, humid conditions.

Electrochemical hydrodehalogenation (ECHD) offers a green route to remove refractory haloacetic acids (HAAs), yet conventional catalysts often fail to achieve effective dehalogenation, producing more toxic partially dehalogenated intermediates. Here, we report a synergistic ECHD process of Cu-O capture, Pd-X activation, and H* utilization on uniform bipolar sites Pdδ--Cuδ+ that enable efficient ECHD of HAAs. These bipolar sites, with a defined coordination environment and a precise 1:1 Pd:Cu atomic ratio, are periodically embedded within a three-layer ordered intermetallic single-atom alloy shell grown on a cubic Cu core. The well-defined motif provides an ideal platform for elucidating the structure-function relationship. Theory and experimental data reveal that the bipolar sites downshift the Pd d-band center, enhance Pd binding energy, and reduce the water-dissociation barrier relative to Cu and Pd nanocubes, thereby optimally balancing the kinetics and thermodynamics of dehalogenation and hydrogenation while mitigating Pd deactivation. The facilitated H* generation over these bipolar sites increases the availability of reactive H* species and markedly promotes effective ECHD. Consequently, Cu/B2 Pd1Cu exhibits the highest trichloroacetic acid (TCAA) degradation rate, acetic acid formation, and overall dechlorination ratio compared with Cu and Pd nanocubes. The TCAA degradation rate constant on Cu/B2 Pd1Cu is nearly twice that of Cu and Pd nanocubes, and the acetic acid yield (0.78 mg L-1) is 1.55 and 3.71 times higher, respectively. This study establishes ordered Pd1Cu intermetallic single-atom alloy layers with uniform bipolar sites as an effective platform for efficient ECHD of HAAs and provides a general design strategy for multifunctional electrocatalysts that couple substrate activation with efficient H* utilization.

An electron deficiency (ED) engineering strategy is reported to reconfigure oxygen speciation at nanoscale interfaces between UiO-66 metal-organic framework (MOF) and the supported active sites, resolving the inherent activity-selectivity trade-off in oxidation catalysis. Through the construction of strong interfacial Zr-O-Pt bonds, controlled electron transfer creates Pt delta+ sites that dramatically enrich the interface with mobile adsorbed oxygen species (Oads). The resulting ED-Pt NPs/UiO-66 catalyst reduces the complete oxidation temperature for diverse volatile organic compounds (VOCs) by 17-20 degrees C, achieves a 9.8-fold higher intrinsic activity, and suppresses toxic aldehyde byproduct formation by over 85%, steering the reaction pathway toward complete mineralization. Fine structural characterizations, including spatially resolved electron energy loss spectroscopy (EELS) and X-ray absorption spectroscopy, combined with density functional theory (DFT) calculations, unveil a bifunctional and cooperative mechanism: ED-Pt sites serve as an oxygen activation engine, while Zr-OH groups on the MOF act as preferential sites for C-H bond cleavage. This work establishes "electron deficiency engineering" as a generalizable paradigm for dynamically tuning reactive species at metal-support nanointerfaces, offering fundamental insights for designing selective oxidation catalysts beyond environmental remediation.

Maximizing the catalytic potential of metal-organic frameworks (MOFs) requires rational design and precise control over their microenvironment. Although modulator-assisted synthesis can introduce defects in MOFs, systematic understanding of how linker-to-modulator ratios affect the physicochemical and catalytic properties remains a critical gap. This work demonstrates a straightforward ligand modulation strategy to precisely engineer the properties of UiO-66 by varying the ratio of monodentate benzoic acid to bidentate terephthalic acid. Systematic characterization reveals that this approach effectively modulates defect density, surface area, electron density, and acidity of the support. An optimal modulator concentration produces a balance between defect creation and structural integrity, leading to enhanced electron density at Zr sites and favourable surface chemistry, which strengthens the chemical adsorption of toluene. When used as a support for Pt nanoparticles, the modulated microenvironment promotes superior metal dispersion, induces electron transfer from the support to Pt, and establishes a stable metal-support interaction. Consequently, the optimized Pt/UiO-66-10 catalyst exhibits exceptional activity for toluene oxidation. Furthermore, back-propagation neural network (BPNN) analysis quantifies the structure-activity relationships, revealing that tuning acid sites dominates the electronic and surface properties of Pt/UiO-66, and that metal-support interaction outweighs the Pt oxidation state in enhancing catalytic efficiency. This work not only provides a clear design strategy for high-efficiency MOF-based VOC oxidation catalysts, but also establishes a generalizable paradigm for microenvironment engineering of MOFs through straightforward ligand modulation.

Perchlorate (ClO4-) contamination in water poses global health risks, yet its efficient reduction to harmless Cl- under mild conditions remains challenging. Here, we report a donor-acceptor catalytic system comprising defective MoS2 on N-doped carbon (MoS2-NC) coupled with zerovalent iron (Fe0), which enables rapid ClO4- reduction at near-neutral pH (rate constant, 2.36 h-1), yielding Cl- as the sole product. In the MoS2-NC/Fe0 system, Fe0 acts as the electron donor, while undercoordinated Mo atoms in defective MoS2 serve as the active sites, and N-doped carbon mediates electron transfer and optimizes the electronic environment for ClO4- reduction. The reduction proceeds via oxygen atom transfer, involving Cl-O bond cleavage, O binding to Mo sites, and hydrodeoxygenation of the Mo-bound O atoms. Our observations offer a practical strategy for ClO4- reduction without harsh conditions or noble metals and underscore the promise of donor-acceptor-based, defect-engineered catalysts for reductive transformation of challenging oxyanions.

Polylactic acid (PLA), a bio-based biodegradable plastic, is often misperceived as environmentally harmless, obscuring critical environmental risk gaps. Previous PLA reviews focus primarily on performance optimization or isolated degradation pathways, while discussions on environmental risks and targeted modification strategies are scattered, creating a gap between risk identification and mitigation design. To address this gap, this review systematically integrates PLA’s lifecycle environmental risks and sustainable modification strategies via a bibliometric framework. Drawing on 1810 Web of Science Core Collection publications (2004–2025), we employed CiteSpace and VOSviewer for knowledge mapping, integrated with degradation and modification mechanism analysis. Three core findings emerged. First, incomplete PLA degradation (driven by photoaging, hydrolysis and thermal oxidation) produces persistent microplastics (MPs) and nanoplastics (NPs), which accumulate in diverse ecosystems, act as pollutant vectors and induce ecological toxicity. Second, sustainable modification has evolved into three targeted pathways: chemical, physical and biological modification. Third, machine learning (ML) is a key integrated tool, linking PLA’s lifecycle environmental risk assessment with sustainable modification optimization to enhance research systematicity and efficiency. This review bridges PLA degradation mechanism understanding with ecological risks, links sustainable modification strategies to targeted risk mitigation, and provides a theoretical foundation for low-risk PLA material development.

Adding hypochlorous acid/hypochlorite (HOCl/ClO-) directly to high chloride-containing wastewater was proposed and confirmed to form dichlorine monoxide (Cl2O) in situ to degrade recalcitrant micropollutants. The previously developed Cl2O formation equilibrium failed to predict the unprecedented degradation of recalcitrant micropollutants when adding HOCl/ClO- in high chloride-containing water. In this study, we construct a new Cl2O formation equilibrium model in high chloride-containing wastewaters at different concentrations of chloride, free chlorine, and pHs. The calculated concentrations of Cl2O using the new model are at least 832 times higher, and up to several thousand times higher under certain conditions than those using the previous one. Based on this model, a new speciation diagram of HOCl, ClO-, Cl2, and Cl2O was reconstructed. By coupling experimental and computational methods, we determined the previously overlooked second-order rate constants of Cl2O with five micropollutants. These constants revealed that Cl2O reacts faster with compounds possessing higher-energy highest occupied molecular orbitals (HOMOs). Cl2O attacks the nitrogen atom in the triazine ring, similar to that of singlet oxygen, and attacks the oxygen atom in amide groups, which is different from the mechanisms of HOCl and Cl2 that attack primary amides. Thermodynamics of Cl2O formation and its reactivity and site-selectivity provide insights into leveraging high concentrations of chloride to form Cl2O in situ to treat high chloride-containing wastewaters.

The exposure of specific facets in catalysts plays a pivotal role in surface/interface reactions. This study systematically explores facet engineering as a novel approach to enhancing the piezoelectric and piezophotocatalytic capabilities of metal-organic frameworks (MOFs), with a focus on ZIF-8 as a model compound. By selectively exposing specific facets-(100), (110), and a combination of both in mixed configurations, this research examines how facet orientation affects piezoelectric properties, charge separation efficiency, and catalytic performance. The ZIF-8 samples, identified as ZIF-8-RD, ZIF-8-CUBE, ZIF-8-TRD1, and ZIF-8-TRD2 demonstrated distinct catalytic activities in photocatalysis, piezocatalysis, and piezo-photocatalysis. Notably, ZIF-8-TRDs, with the mixed-facet exposure, showed superior catalytic performance, achieving up to 94 % degradation of tetracycline (TC) in piezo-photocatalysis, a substantial improvement over the single-facet variant. This enhanced performance is attributed to the mixed facets' higher carrier concentration and superior charge separation facilitated by the increased internal piezoelectric potential. Density functional theory (DFT) calculations corroborate the experimental results, revealing that mixed facets contribute to a larger dipole moment, indicating greater structural asymmetry and piezoelectric efficiency. The findings underscore facet engineering as an effective strategy to optimize MOF-based catalysts, opening avenues for high-performance materials tailored for environmental remediation and sustainable energy applications. This work not only pioneers facet engineering in MOF piezophotocatalysts but also opens new avenues for the development and enhancement of high-performance MOF in piezoelectricity. (c) 2026 Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences.