FlatChem最新文献

{"title":"In-situ synthesis of RGO/Fe3O4 nanocomposites: Optimizing electromagnetic interference shielding properties","authors":"Bing Wei ,&nbsp;Changyu Liu ,&nbsp;Fan Feng ,&nbsp;Yupei Li ,&nbsp;Qingwen Qu ,&nbsp;Ailian Liu ,&nbsp;Xinming Gao ,&nbsp;Huizhu Xu ,&nbsp;Jue Wang","doi":"10.1016/j.flatc.2025.100949","DOIUrl":"10.1016/j.flatc.2025.100949","url":null,"abstract":"<div><div>Addressing escalating electromagnetic radiation pollution, this research emphasizes the development of advanced materials with enhanced electromagnetic interference (EMI) shielding properties. In this study, reduced graphene oxide/Fe₃O₄ (RGO/Fe₃O₄) nanocomposites are synthesized via a one-step in-situ method. During the synthesis process, graphene oxide (GO) is reduced into reduced graphene oxide (RGO) by Fe²⁺ ions, while Fe₃O₄ nanoparticles are concurrently formed on the RGO surface, yielding the nanocomposite in a single reaction. Adjustments in Fe²⁺ concentration facilitate precise control over the RGO-to-Fe₃O₄ mass ratio, enabling tailored modulation of the EMI shielding efficacy in the resultant nanocomposites. EMI shielding is achieved through synergistic mechanisms, including superior dielectric loss properties of RGO, intrinsic magnetic loss characteristics of Fe₃O₄ and interfacial polarization loss at the RGO-Fe₃O₄ junction. Comparative analysis reveals optimal performance of the RGO/Fe₃O₄ when the GO-to-FeCl₂·4H₂O mass ratio is set to 1:15, achieving average total shielding effectiveness (SE_T) values of 89.8 dB.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100949"},"PeriodicalIF":6.2,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263269","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Layered double hydroxide materials based next-generation photocatalytic system for CO2 reduction and H2 production applications","authors":"Malathi Arumugam ,&nbsp;N. Subha ,&nbsp;A. Ravi Sankar ,&nbsp;Thillai Sivakumar Natarajan ,&nbsp;Hsi-Hsien Yang","doi":"10.1016/j.flatc.2025.100947","DOIUrl":"10.1016/j.flatc.2025.100947","url":null,"abstract":"<div><div>Photocatalytic technology is advancing rapidly, offering enormous potential for fostering a sustainable future. Its ability to enable clean energy production through eco-friendly applications has made it a key component of global sustainability efforts. Layered double hydroxides (LDHs) have emerged as promising photocatalysts owing to their unique structural, electronic, and chemical properties. These qualities place LDHs at the forefront of addressing emerging energy and environmental challenges, further strengthening their importance in photocatalytic applications. The various compositions of LDHs, achieved through the selective variation of metal cations (M²⁺ and M³⁺), enable precise bandgap engineering to optimize light absorption. Furthermore, LDHs exhibit remarkable stability under ultraviolet and visible light, ensuring their durability over time. Their light-harvesting and catalytic activities are further enhanced when integrated with other materials, thereby expanding their application scope. These synergistic properties enable LDHs to excel in photocatalytic processes aimed at clean and sustainable energy generation. This review emphasizes LDH-based heterostructures for photocatalytic energy conversion, particularly in hydrogen (H₂) production and carbon dioxide (CO₂) reduction, highlighting their considerable potential to drive the development of a durable LDH photocatalytic system for future sustainable energy solutions is also presented.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100947"},"PeriodicalIF":6.2,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced adsorption-photocatalysis of organic pollutants using an Ag-CuBi2O4/WO3/SL-GO nanocomposite","authors":"Ohood A. Alghamdi ,&nbsp;Yassine Slimani ,&nbsp;Huseyin Tombuloglu ,&nbsp;Abdelkrim Mekki ,&nbsp;Abuzar Khan","doi":"10.1016/j.flatc.2025.100946","DOIUrl":"10.1016/j.flatc.2025.100946","url":null,"abstract":"<div><div>Water pollution poses a serious threat to ecosystems and human health, requiring effective and sustainable treatment strategies. While conventional methods often fall short, there remains a significant research gap in developing highly efficient hybrid systems that combine enhanced adsorption with potent visible light photocatalysis. Herein, we report the novel synthesis of a unique 1D/0D/2D heterostructure photocatalyst, which consists of Ag-modified CuBi₂O₄ nanorods and WO₃ nanoparticles decorated on single-layer graphene oxide (SL-GO) sheets, targeting both significantly enhanced methylene blue (MB) adsorption and photodegradation. The Ag-CuBi₂O₄/WO₃/SL-GO nanocomposite was synthesized via combined hydrothermal/ultrasonication methods. XRD, SEM, EDX, FTIR, XPS, PL, and Raman techniques confirm its successful preparation. The analyses demonstrated a substantial enhancement in MB adsorption and near-complete MB photodegradation (99.5 %) under visible light, with a notably high kinetic rate constant (0.0319 min⁻¹). Its adsorption capacity was also 4–10 times larger than that of individual components and binary nanocomposite material. The enhanced performance is primarily ascribed to the reduced band gap, high surface area and exceptional electron conductivity of SL-GO, efficient charge separation, reduced electron-hole recombination, enhanced visible light absorption capacity, and synergistic integration of Ag-CuBi₂O₄/WO₃ and SL-GO features. In addition, the nanocomposite was non-genotoxic, which assures its safe use in environmental applications. This study presents a promising and low-energy approach for water remediation, highlighting the potential of the hybrid Ag-CuBi₂O₄/WO₃/SL-GO photocatalyst for sustainable environmental applications and can guide future designs for the removal of diverse pollutants.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100946"},"PeriodicalIF":6.2,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263228","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A highly efficient DNA biosensor based on 2D-europium/MoS₂ nanocomposites for rifampicin detection","authors":"Afsaneh Mousa Pour ,&nbsp;Hadi Mahmoudi-Moghaddam ,&nbsp;Zahra Garkani-Nejad","doi":"10.1016/j.flatc.2025.100945","DOIUrl":"10.1016/j.flatc.2025.100945","url":null,"abstract":"<div><div>In this study, a sensitive rifampicin (RF) detection platform was established using a highly efficient electrochemical DNA biosensor. The sensing platform was constructed through the modification of a carbon paste electrode (CPE) with two-dimensional europium(III)–molybdenum disulfide nanocompsites (2D-Eu(III)/MoS₂) and immobilized double-stranded DNA. This work was designed to leverage the synergistic properties of MoS₂ nanocompsites and europium(III) to achieve enhanced electrochemical performance for drug–DNA interaction analysis. The nanomaterial was characterized using scanning electron microscopy (SEM), X-ray diffraction (XRD), and energy-dispersive X-ray (EDX) techniques. Differential pulse voltammetry (DPV) was employed to monitor the guanine response, which decreased significantly due to the preferential binding of RF to DNA. The biosensor exhibited excellent sensitivity of 0.103 μA/μM, a limit of detection (LOD) of 38.0 nM, and a linear detection range of 0.09–65.0 μM. Successful application was demonstrated in real samples, including pharmaceutical formulations, serum, and urine. In real sample analysis, the biosensor showed recoveries of 96–104 % with relative standard deviation (RSD) below 4.0 %, demonstrating high accuracy and reliability for practical applications. The innovative aspect of this study was in the design of a 2D-Eu(III)/MoS₂-based nanoplatform that enhances DNA loading capacity and amplifies electrochemical activity, providing a superior sensing system for RF compared to previously reported sensors.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100945"},"PeriodicalIF":6.2,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263227","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tris(8-hydroxyquinolinato)aluminum-doped stretchable alternating current electroluminescent devices with tunable multicolor emission for patterned display application","authors":"Huan Gao ,&nbsp;Yilin Guo ,&nbsp;Haoran Li ,&nbsp;Zimen Yu ,&nbsp;Yugang Chen ,&nbsp;Qing Cao ,&nbsp;Yiren Liu ,&nbsp;Hongtao Cao ,&nbsp;Shasha Wang ,&nbsp;Linghai Xie","doi":"10.1016/j.flatc.2025.100941","DOIUrl":"10.1016/j.flatc.2025.100941","url":null,"abstract":"<div><div>Stretchable alternating current electroluminescent (ACEL) devices that emit multiple colors are essential for soft electronics and displays. However, traditional ACEL devices face significant challenges in terms of color tunability and stretchability. This study introduced tris(8-hydroxyquinolinato)aluminum (Alq₃) into the emitting layer for the construction of a multicolored ACEL device, which achieves color-tunable emissions from blue to red (464–588 nm) by adjusting the mass ratio of Alq₃ to ZnS-based phosphors. Polydimethylsiloxane was integrated as a flexible matrix and Ag nanowires as stretchable electrodes to endow the device with mechanical stretchability up to 240 %, while maintaining stable emission under 50 % strain. Structural and photophysical characterizations have confirmed that the incorporation of Alq₃ does not affect the crystallinity of the phosphors but regulates emission through charge transfer. Patterned multicolor display arrays and a customizable “CMSOD” emblem have been fabricated, highlighting potential applications in information displays. This work presents a straightforward method for fabricating stretchable ACEL devices with tunable color output through organic-inorganic hybrids, offering an alternative ACEL device for soft optoelectronics with colorful displays.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100941"},"PeriodicalIF":6.2,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263267","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Role of transition metal and etchant in the synthesis of MXenes (Ti-, V-, and Cr-) and their electrochemical properties as supercapacitor electrodes","authors":"Syeda Sheeza Nadeem ,&nbsp;Rizwan Khan ,&nbsp;Afiten Rahmin Sanjaya ,&nbsp;Muhammad Iqbal Syauqi ,&nbsp;Yulia Mariana Tesa Ayudia Putri ,&nbsp;Respati Kevin Pramadewandaru ,&nbsp;Ferry Anggoro Ardy Nugroho ,&nbsp;Munawar Khalil ,&nbsp;Tribidasari Anggraningrum Ivandini","doi":"10.1016/j.flatc.2025.100944","DOIUrl":"10.1016/j.flatc.2025.100944","url":null,"abstract":"<div><div>The effect of varying etchant on the synthesis of early 1st-row transition metal-based MXenes, including titanium (Ti), vanadium (V), and chromium (Cr), from their corresponding MAX phases were explored for supercapacitor applications. The MXenes were synthesised via chemical etching using HF/HCl or NaF/HCl mixtures, revealing that HF favors Ti-MXene while NaF is more effective for V- and Cr-MXenes. Comprehensive physiochemical characterisation including XRD, FTIR and XPS analyses confirmed the successful formation of transition metal carbides. FE-SEM/EDS and HR-TEM analyses revealed a two-dimensional layered morphology in each MXene with distinct lattice fringes, exhibiting d-spacing values of 0.245 nm, 1.556 nm, and 0.549 nm for Ti₃C₂T_x, V₂CT_x, and Cr₂CT_x respectively, confirming their crystalline nature. Furthermore, cyclic voltammetry revealed that V₂CT_x delivered the highest specific capacitance at 408.26 F g⁻¹, compared to Ti₃C₂T_x (97.23 F g⁻¹) and Cr₂CT_x (72.92 F g⁻¹) at 2 mV s⁻¹. Similarly, galvanostatic charge-discharge measurements showed a capacitance of 625.00 F g⁻¹ for V₂CT_x, significantly outperforming Ti₃C₂T_x (191.44 F g⁻¹) and Cr₂CT_x (41.19 F g⁻¹) at 0.5 A g⁻¹, while electrochemical impedance spectroscopy further confirmed its higher conductivity than the other MXenes. These findings underscore the critical role of the etchant in MXene synthesis and demonstrate the superior electrochemical performance of V-MXenes for supercapacitor electrodes.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100944"},"PeriodicalIF":6.2,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217255","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigating Ohmic contacts in PtSe2-based electronics","authors":"M. Sojková ,&nbsp;O. Pohorelec ,&nbsp;J. Hrdá ,&nbsp;T.E. Krajčovičová ,&nbsp;A. Kozak ,&nbsp;L. Pribusová Slušná ,&nbsp;T. Ščepka ,&nbsp;M. Hulman ,&nbsp;M. Maťko ,&nbsp;V. Vretenár ,&nbsp;I. Píš ,&nbsp;F. Bondino ,&nbsp;M. Ťapajna ,&nbsp;D. Gregušová","doi":"10.1016/j.flatc.2025.100943","DOIUrl":"10.1016/j.flatc.2025.100943","url":null,"abstract":"<div><div>Transition metal dichalcogenides (TMDs) hold significant promise for next-generation electronic devices due to their unique electrical and structural properties. However, the performance of TMD-based devices is strongly influenced by the nature of the metal–semiconductor contacts. Achieving low-resistance, stable, and efficient contacts remains a key challenge and a crucial factor in fully realizing the potential of TMD materials in practical applications. In particular, platinum diselenide (PtSe₂) has emerged as a compelling candidate due to its tunable electronic properties and suitability for scalable synthesis. Advanced fabrication and precise contact engineering are key to minimizing interfacial degradation and maximizing device performance.</div><div>In this study, epitaxial PtSe₂ layers were synthesized on c-plane sapphire, providing an ideal platform for scalable device fabrication. PtSe₂-based electronic structures were fabricated by a two-resist lift-off technique combined with a one-zone chalcogenization approach.</div><div>We have focused on the systematical contact engineering investigation by evaluating nickel (Ni) and platinum (Pt) as source/drain electrodes. Electrical characterization showed a threefold reduction in Pt contact resistance as compared to Ni. Correlative scanning transmission electron microscopy (STEM) and energy-dispersive X-ray spectroscopy (EDX) confirm that Pt diffuses toward the substrate without disrupting the PtSe₂ layers, whereas Ni induces severe top-layer degradation.</div><div>To investigate the impact of thickness on device performance, we gradually reduced the thickness of few-layer PtSe₂ in Transfer Length Method (TLM) structures with Pt/Au contacts. The films maintained continuous morphology and stable electrical behavior down to 1.5 nm, while further reduction led to increased surface roughness, void formation, and a notable rise in sheet and contact resistance.</div><div>These findings highlight the critical role of contact engineering and interface quality in preserving film integrity and optimizing device performance. Moreover, the results offer a scalable fabrication pathway for integrating PtSe₂ and related TMDs into high-performance electronic applications.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100943"},"PeriodicalIF":6.2,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145119354","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unveiling the multifactorial coupling effects on electronic properties and irradiation behavior of transition metal dichalcogenides MS2 (M = Mo, W, V)","authors":"Ru-song Li ,&nbsp;Ling-Jun Zheng ,&nbsp;Kang Li ,&nbsp;Jia-huan Zhang ,&nbsp;Zheng Xie ,&nbsp;Jin-tao Wang ,&nbsp;Fei Wang","doi":"10.1016/j.flatc.2025.100942","DOIUrl":"10.1016/j.flatc.2025.100942","url":null,"abstract":"<div><div>This study reveals the multifactorial impacts on the electronic properties and irradiation response of transition metal dichalcogenides (TMDs) <em>M</em>S₂ (<em>M</em> = Mo, W, V). Employing first-principles calculations, we unravel the intricate interplay between d-electron correlations, magnetic ordering, and van der Waals interactions. Our results highlight that these interactions significantly modulate the band structures and phase stability of TMDs, leading to phenomena such as metal-insulator transitions and bandgap engineering. Additionally, we explore the effects of neutron irradiation on TMDs, revealing defect-induced structural metastability and electronic phase transitions. This work not only enhances our understanding of TMDs but also paves the way for designing advanced electronic and spintronic devices with tailored properties.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100942"},"PeriodicalIF":6.2,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145119432","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phase engineering of MoS2 monolayers: A pathway to enhanced lithium-polysulfide battery performance","authors":"J.W. González ,&nbsp;E. Flórez ,&nbsp;R.A. Gallardo ,&nbsp;J.D. Correa","doi":"10.1016/j.flatc.2025.100938","DOIUrl":"10.1016/j.flatc.2025.100938","url":null,"abstract":"<div><div>Phase engineering of MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayers offers a promising strategy to enhance lithium-sulfur (Li–S) battery performance by tuning interfacial chemistry and redox dynamics. Using density functional theory calculations, we compare the semiconducting 2H and metallic 1T′ polymorphs as cathode host materials, analyzing their adsorption energetics, charge transfer, reaction barriers (via the nudged elastic band method), thermodynamic stability (via gas-phase and solvated models), and vibrational responses. We find that 1T′-MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> enables strong polysulfide anchoring and low delithiation barriers, while the reversible 2H<span><math><mo>↔</mo></math></span>1T′ transition provides a tunable balance between conductivity and structural integrity. These findings identify phase-engineered MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> architectures as robust, rate-capable platforms for suppressing the shuttle effect and guiding the design of high-performance Li–S battery cathodes.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100938"},"PeriodicalIF":6.2,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145097049","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rational design of defect-engineered TMDs: Unlocking active sites for selective capture and catalysis in MoS2, MoSe2, and MoTe2","authors":"Maciej J. Szary","doi":"10.1016/j.flatc.2025.100939","DOIUrl":"10.1016/j.flatc.2025.100939","url":null,"abstract":"<div><div>Molybdenum-based transition-metal dichalcogenides (TMDs) are promising catalysts for key electro- and photochemical reactions, including CO₂ reduction (CRR), N₂ reduction (NRR), and hydrogen evolution (HER). However, their catalytic performance is inherently limited by the low reactivity of their basal planes, necessitating structural modifications to expose chemically active transition-metal sites. Here, we provide fundamental insights into chalcogen-vacancy engineering in Mo-based TMDs. Using large-scale density functional theory (DFT) computations, including NVT ab initio molecular dynamics (AIMD) and density functional perturbation theory (DFPT), we examine 400 adsorption cases across three TMD monolayers — MoS₂, MoSe₂, and MoTe₂ — considering both pristine and defective structures with three chalcogen-vacancy sizes, as well as six molecular species (N₂, O₂, NO, CO, CO₂, and NO₂). Our findings reveal that vacancy effects are highly selective, with adsorption enhancements varying significantly by molecular species. While larger vacancies generally strengthen adsorption across all TMDs, they also amplify intrinsic physicochemical differences. MoTe₂ exhibits the highest binding energies and molecular deformation, followed by MoSe₂ and MoS₂. Notably, vacancy-engineered TMDs demonstrate promising adsorption for N₂ and CO₂, with activation-to-binding ratios surpassing many conventional catalysts. By strategically selecting TMD compositions and tailoring vacancy sizes, adsorption strength and molecular activation can be finely optimized, leading to distinct thermodynamic favorability. Our results show defective MoS₂ favors CO₂ capture and activation for CRR but suppresses NRR and modestly limits HER, whereas MoTe₂ suppresses HER while promoting both NRR and CRR. These insights establish chalcogen selection as critical parameter in defect engineering, paving the way for rational design of advanced catalytic materials.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"54 ","pages":"Article 100939"},"PeriodicalIF":6.2,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145097048","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}