{"title":"Synergy-Driven CeO2/rGO/MXene Hybrid Nanoarchitectures with Tunable Conductive Pathways for Sustainable Energy Storage","authors":"Ramya Raja, Balasubramani Velusamy, Tamizharasan Selvakumar, Anitha Rajasekaran, Arulmozhi Rajaram","doi":"10.1021/acsaem.6c01812","DOIUrl":"https://doi.org/10.1021/acsaem.6c01812","url":null,"abstract":"<p>The increased requirement for smart electronic devices and renewable energy systems has attracted a lot of attention to the development of high-performance energy storage devices. This study synthesized and studied a CeO<sub>2</sub>/rGO/MXene nanocomposite as an electrode material for supercapacitor applications. CeO<sub>2,</sub> rGO, and MXene are employed in association to improve electrical conductivity, surface area, and electrochemical activity. As a result, electrochemical performance in a three-electrode setup shows a high specific capacitance of 1167.8 F/g at 1 A/g, with 90% retention after 6000 cycles of long-term durability for electrochemical stability. A symmetric supercapacitor, CeO<sub>2</sub>/rGO/MXene, owes its performance to enhanced surface and redox-based charge storage at the interface. Its electrode delivered a specific capacitance of 19.4 F/g at a current density of 1 A/g. The energy density is 21.6 Wh/kg, and the power density is 1080 W/kg, with 94% retention after 5000 cycles. The enhanced conductivity and redox activity of the CeO<sub>2</sub>/rGO/Mxene hybrid structure contribute to improved energy storage performance, highlighting its suitability for upcoming electrochemical energy storage devices.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"9 19","pages":"12775–12788"},"PeriodicalIF":5.5,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152959","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}
Shaohui Yan, Zifan Wu, Jiye Fang, Dezhi Yan, Yalan Xing, Cuiping Ye, Qianfan Zhang, Shichao Zhang
{"title":"MOR Activity of a B-Doped Pd-Based Electrocatalyst","authors":"Shaohui Yan, Zifan Wu, Jiye Fang, Dezhi Yan, Yalan Xing, Cuiping Ye, Qianfan Zhang, Shichao Zhang","doi":"10.1021/acsaem.6c01437","DOIUrl":"https://doi.org/10.1021/acsaem.6c01437","url":null,"abstract":"<p>A series of B-doped Pd-based catalysts was synthesized via a chemical reduction method in this work. Through XRD and HRTEM characterization, the Pd-based catalyst was mainly composed of the Pd<sub>2</sub>B, PdO, and NiO nanoclusters, and they are intermingled with each other. Due to lattice defects and strain caused by the lattice connections formed between the different nanoclusters and the increased d-spacing of the surface Pd atoms and the electron transfer from B to Pd caused by the doped B atoms, the B-doped Pd-based catalyst exhibited good catalytic performance for the methanol oxidation reaction (MOR). According to the corresponding CV data, the optimal Pd-based catalyst had a large electrochemical active surface area (ECSA) of 1895.2 cm<sup>2</sup> mg<sup>–1</sup> Pd and an excellent MOR activity of 1839.1 mA mg<sup>–1</sup> Pd in a 0.1 M KOH + 1 M CH<sub>3</sub>OH solution at a scan rate of 50 mV s<sup>–1</sup>. Furthermore, the kinetics investigation revealed that the MOR on the Pd-Ni-B-O/C catalyst was a diffusion-controlled process, and the utilization level of its ECSA for the MOR was only 0.265%, implying that its electrocatalytic activity could be significantly promoted.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"9 19","pages":"12676–12686"},"PeriodicalIF":5.5,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152967","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}
Netra Prova Baruah, Mandira Thakur, Ipsah Akhtar, Rahul Sonkar, Mojibur R. Khan, Arundhuti Devi, Devasish Chowdhury
{"title":"Isoreticular Metal–Organic Framework-Confined Copper Nanowires for Broadband Solar Harvesting and Enhanced Pyrene Photodegradation","authors":"Netra Prova Baruah, Mandira Thakur, Ipsah Akhtar, Rahul Sonkar, Mojibur R. Khan, Arundhuti Devi, Devasish Chowdhury","doi":"10.1021/acsaem.6c02080","DOIUrl":"https://doi.org/10.1021/acsaem.6c02080","url":null,"abstract":"<p>A study featuring the in situ encapsulation of Pd/Al heterostructured motifs within isoreticular metal-organic framework (IRMOF-8) for efficient photocatalytic degradation of pyrene is presented. In this study, hybridized surface plasmon resonance in Pd-decorated Cu nanowires intensified broadband solar absorption across the visible and ultraviolet regions. Furthermore, coordinated optimization of three Pd loadings minimized noble-metal usage without compromising catalytic activity. Also, decorating plasmonic Cu nanowire reactors with Al nanocrystal antennas resulted in photocatalytic activity that exceeded the combined performance of the individual components. Using 0.6 g/L of 0.025 M Pd-Cu NWs@IRMOF-8, a remarkable 99.07% pyrene removal was achieved after sequential adsorption, light irradiation, and ultrasonication for 30 min each (<em>k</em><sub>app</sub> = 0.06957 min<sup>–</sup><sup>1</sup>). This system outperformed the 0.1 M Al-loaded analog, which achieved 85.11% pyrene degradation under identical conditions (<em>k</em><sub>app</sub> = 0.02645 min<sup>–1</sup>). A detailed mechanistic survey, supported by GC–MS analyses, provides crucial insights into the synergistic interfacial interactions responsible for enhanced polybenzenoid hydrocarbon degradation.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"9 19","pages":"12867–12877"},"PeriodicalIF":5.5,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152974","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":"Structural, Electronic, and Hydrogen-Storage Properties of Cubic Perovskite Hydride Mg3ZrH8: A First-Principles Study","authors":"Sujan Hossain, Mohammad Asaduzzaman Chowdhury","doi":"10.1021/acsaem.6c01734","DOIUrl":"https://doi.org/10.1021/acsaem.6c01734","url":null,"abstract":"<p>The cubic perovskite hydride Mg<sub>3</sub>ZrH<sub>8</sub> was investigated using density functional theory. The optimized lattice parameter is <em>a</em> = 4.7479 Å, giving a material-level gravimetric hydrogen storage capacity of 4.68 wt % and a volumetric hydrogen density of 125.1 kg H<sub>2</sub> m<sup>–3</sup>. Phonon calculations show no imaginary frequencies, indicating dynamical stability, while the Pugh ratio (B/G = 2.53) suggests ductile mechanical behavior. Electronic structure analysis indicates metallic character with a dominant contribution from Zr 4d states, while population analysis suggests predominantly ionic H–Zr interactions. Ab initio molecular dynamics at 300 K for 10 ps shows no immediate structural reconstruction. The ZPE-corrected dehydrogenation enthalpy for the first hydrogen-release step is 32.93 kJ mol<sup>–1</sup> H<sub>2</sub>, corresponding to an estimated 1-bar desorption temperature of 253 K using Δ<em>S</em> ≈ <em>S</em>°(H<sub>2</sub>,g). This temperature should be considered a screening-level estimate because solid-state entropy contributions are not explicitly included. Convex-hull analysis places Mg<sub>3</sub>ZrH<sub>8</sub> at 54.17 meV atom<sup>–1</sup> above the calculated hull, indicating metastability relative to the considered competing phases. Overall, Mg<sub>3</sub>ZrH<sub>8</sub> shows promising material-level hydrogen-storage characteristics, although experimental studies are required to establish its phase stability, reversibility, and cycling performance.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"9 19","pages":"12721–12731"},"PeriodicalIF":5.5,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149153006","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}
Debsundar Dey, Abhirup Patra, Anand Narayanan Krishnamoorthy, Gopalakrishnan Sai Gautam
{"title":"Probing Structure and Ionic Transport in Molten Lithium Carbonate","authors":"Debsundar Dey, Abhirup Patra, Anand Narayanan Krishnamoorthy, Gopalakrishnan Sai Gautam","doi":"10.1021/acsaem.6c02035","DOIUrl":"https://doi.org/10.1021/acsaem.6c02035","url":null,"abstract":"<p>Lithium carbonate (Li<sub>2</sub>CO<sub>3</sub>) is an important material for high-temperature molten carbonate fuel cells, electrochemical carbon capture, and lithium-based energy-storage technologies. However, understanding its molten-state structure and ionic transport remains challenging because of the limited time and length scales accessible to ab initio molecular dynamics (AIMD) and the accuracy limitations of classical force fields. Here, we employ equivariant machine-learned interatomic potentials (MLIPs) trained on AIMD data to investigate the structure and transport properties of molten Li<sub>2</sub>CO<sub>3</sub> over extended time and length scales. Our MLIP-driven simulations agree with the experimentally measured static structure factor and shear viscosity and accurately describe the characteristic short- and medium-range structural correlations of molten-Li<sub>2</sub>CO<sub>3</sub>. Importantly, we find that Li<sup>+</sup> diffusion is governed by strongly correlated and cooperative ionic motion rather than independent uncorrelated motion. At 1000 K, Li<sup>+</sup> transport is anisotropic and highly concerted because the ions remain constrained within persistent oxygen-centered coordination environments. With increasing temperatures, the faster rearrangement of the local oxygen environments facilitates more isotropic and less correlated Li<sup>+</sup> diffusion, leading to a distinct change in the transport mechanism by 1400 K. Our results establish a direct connection between the temperature-dependent dynamics of the local oxygen environment, which contributes to the local structure of Li<sub>2</sub>CO<sub>3</sub> and the macroscopic Li<sup>+</sup> transport. Our findings provide fundamental insights into ionic conduction in molten alkali carbonates and demonstrate the utility of equivariant MLIPs for investigating molten salts and ionic liquids relevant for energy applications.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"9 19","pages":"12837–12848"},"PeriodicalIF":5.5,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149153213","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":"Tailoring Oxygen Reduction Activity of Porous Au−Ag Bimetallic Nanoparticles through Composition and Facet Engineering","authors":"Pengtao Sheng, Weili Li, Eric Detsi","doi":"10.1021/acsaem.6c01932","DOIUrl":"https://doi.org/10.1021/acsaem.6c01932","url":null,"abstract":"<p>In this work, the electrocatalytic oxygen reduction reaction (ORR) performance of bimetallic Au−Ag nanoparticles (NPs) is effectively improved via a triple modification strategy involving nanoporosity introduction, compositional regulation, and facet engineering. Porous bimetallic Au−Ag NPs are first fabricated through a galvanic replacement reaction, where the Au/Ag molar ratio is modulated to systematically explore the composition-dependent ORR electrocatalytic behavior. The optimal Au content for superior ORR electrocatalytic performance is determined to be approximately 40 at %, yielding the optimized Au<sub>40</sub>Ag<sub>60</sub> alloy. The remarkable ORR enhancement is primarily attributed to the intrinsic bimetallic synergy between Au and Ag atoms, as well as the abundant catalytic active sites endowed by the high specific surface area of porous Au<sub>40</sub>Ag<sub>60</sub> NPs. To further promote their electrocatalytic activity, surfactant-assisted facet engineering is employed to enrich the NP surface with high-density {100} facets and step terrace structures. The significantly boosted ORR performance is further verified by first-principles density functional theory (DFT) calculations. This work proposes a feasible strategy integrating compositional optimization and surface facet tailoring via a bottom-up synthetic route, which provides a reliable reference for the performance modulation of bimetallic ORR electrocatalysts.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"9 19","pages":"12789–12801"},"PeriodicalIF":5.5,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149153179","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":"Chimney–Ladder Pseudo-Binary p-Type (Mn, Cr)Siγ Compounds for Mid-Temperature Silicide-Based Thermoelectrics","authors":"Nagendra Singh Chauhan, Toshiaki Chiba, Yoshimi Shimizu, Zhicheng Huang, Yuntian Fu, Kei Hayashi, Jing-Feng Li, Yuzuru Miyazaki","doi":"10.1021/acsaem.6c02342","DOIUrl":"https://doi.org/10.1021/acsaem.6c02342","url":null,"abstract":"<p>Higher manganese silicides (MnSi<sub>γ</sub>), a class of Nowotny chimney-ladder (NCL) intermetallic compounds with complex incommensurate crystal structures, are promising candidates for realizing high-performance all-silicide thermoelectric modules. Herein, we explore quenching-induced structural disorder in melt-spun pseudo-binary Mn<sub>1–<em>x</em></sub>Cr<sub><em>x</em></sub>Si<sub>1.74</sub> (0 ≤ <em>x</em> ≤ 0.20) compositions for hole concentration optimization and stabilization of high-temperature electronic transport. Incorporated Cr atoms into the [Mn] subsystem concomitantly modify the twisting pitch of the Si ladder while sustaining the incommensurate modulation. The Cr substitution increases the carrier concentration, which enhances the electrical conductivity significantly, leading to an improved power factor at high temperatures, while strain field effects from substitutional disorder lowered the lattice thermal conductivity (<em>κ</em><sub>L</sub>) ≈ 1.5 W m<sup>–1</sup> K<sup>–1</sup> synergistically, to improve the thermoelectric figure of merit (<em>zT</em>) ≈ 0.6 (±0.1) at 823 K for the bulk Mn<sub>0.92</sub>Cr<sub>0.08</sub>Si<sub>1.74</sub> polycrystals. This work highlights the prospects of pseudo-binary transition-metal silicides for advancing <em>p</em>-type silicide thermoelectrics toward practical module integration in mid-temperature power generation applications.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"9 19","pages":"13095–13104"},"PeriodicalIF":5.5,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149153182","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}
Yuan Yao, Yuehui Wang, Jiawei Zhang, Serguei V. Savilov, Xinqi Liang, Fan Wang, Yu Li, Minghua Chen
{"title":"Regulating Solvation Structures for Wide Voltage Window Chloride Electrolytes toward Low-Temperature Energy Storage","authors":"Yuan Yao, Yuehui Wang, Jiawei Zhang, Serguei V. Savilov, Xinqi Liang, Fan Wang, Yu Li, Minghua Chen","doi":"10.1021/acsaem.6c02168","DOIUrl":"https://doi.org/10.1021/acsaem.6c02168","url":null,"abstract":"<p>Chloride-based aqueous electrolytes exhibit low melting points, making them highly attractive for low-temperature electrochemical energy storage. However, the limited electrochemical stability window of chloride-based aqueous electrolytes results in unsatisfactory energy density, thereby hindering their practical application. Herein, a dual-salt Zn(ClO<sub>4</sub>)<sub>2</sub> + CaCl<sub>2</sub> gel electrolyte is developed by molecularly reshaping the ion–water–polymer network. By introducing Zn<sup>2+</sup> into the CaCl<sub>2</sub> electrolyte, a [ZnCl<sub>4</sub>]<sup>2–</sup>-dominated coordination environment is established, thereby suppressing the activity of free Cl<sup>–</sup> and free water molecules. Furthermore, ClO<sub>4</sub><sup>–</sup> disrupts the long-range hydrogen-bonding network of water, lowering the melting point of the electrolyte. The resulting hydrogel electrolyte combines a widened electrochemical stability window, high ionic conductivity, and excellent water retention. An activated carbon symmetric supercapacitor assembled with this electrolyte operates stably over 0–1.8 V and retain 82.1% of its capacitance after 58,000 cycles at –40 °C. The devices also exhibit nearly complete capacitance recovery (∼99%) after temperature-switching tests and stable electrochemical behavior under bending from 0 to 135<sup>o</sup>. This work provides a molecular design strategy for low-temperature, high-energy, and flexible aqueous energy-storage devices.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"9 19","pages":"12941–12951"},"PeriodicalIF":5.5,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149153268","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}
Matthew A. Wright, Enrique Moya, Stephen Browne, Alexander J. Bologna, Kathryn E. Brockmeyer, Amelia R. Reach, Ram Seshadri
{"title":"Na-Ion Cathodes in Minutes: Microwave Synthesis across the Na–Mn–Fe–Ni–Cu–O Composition Space","authors":"Matthew A. Wright, Enrique Moya, Stephen Browne, Alexander J. Bologna, Kathryn E. Brockmeyer, Amelia R. Reach, Ram Seshadri","doi":"10.1021/acsaem.6c02255","DOIUrl":"https://doi.org/10.1021/acsaem.6c02255","url":null,"abstract":"<p>Layered Na<em>M</em>O<sub>2</sub> oxides are attractive cathode materials for Na-ion batteries due to their exceptional tunability of redox chemistry, voltage, and structural stability via transition-metal composition and layer ordering. Here, we demonstrate that microwave synthesis provides a rapid and efficient route to the preparation of Na<em>M</em>O<sub>2</sub> materials. Six oxide compositions in the Na–Mn–Fe–Ni–Cu–O phase space were synthesized on 7–10 min timescales. Synchrotron X-ray diffraction, Raman spectroscopy, and electron microscopy confirm well-ordered layered frameworks composed of micrometer-scale particles. Compositional analysis using inductively coupled plasma optical emission spectroscopy and X-ray fluorescence shows that near-target stoichiometries are obtained without the excess sacrificial Na precursors typically required in conventional solid-state routes, consistent with suppressed Na volatilization during the short reaction. The rapid reaction thereby provides access to highly sodiated O3 phases that can be difficult to obtain under equilibrium conditions. The high mobility of Na<sup>+</sup>, combined with the large size mismatch between Na and <em>M</em>, promotes the formation of well-ordered frameworks with no evidence of antisite disorder between Na and the transition metal ions. Electrochemical measurements reveal composition-dependent Na-ion (de)insertion behavior: Mn/Fe-rich compositions deliver high capacity but exhibit pronounced hysteresis, while Ni substitution increases operating potential and suppresses abrupt phase transitions. Dopant levels of Cu, previously reported to stabilize the structure, are readily incorporated and further smooth the potential profiles, albeit at the expense of capacity. These results demonstrate that microwave synthesis enables rapid and reliable access to O3–Na<em>M</em>O<sub>2</sub> phases, emphasizing its suitability as a platform for the rapid exploration of compositions.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"9 19","pages":"13010–13020"},"PeriodicalIF":5.5,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152944","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}
Katarzyna Siwińska-Ciesielczyk, Aleksandra Jakubczyk, Maciej Zalas, Malgorzata Makowska-Janusik, Maciej Tuliński, Adam Piasecki, Marta Gajewska
{"title":"The Role of Ce Decoration in the Control of Photocatalytic and Photovoltaic Behavior of TiO2-Based Materials","authors":"Katarzyna Siwińska-Ciesielczyk, Aleksandra Jakubczyk, Maciej Zalas, Malgorzata Makowska-Janusik, Maciej Tuliński, Adam Piasecki, Marta Gajewska","doi":"10.1021/acsaem.6c02404","DOIUrl":"https://doi.org/10.1021/acsaem.6c02404","url":null,"abstract":"<p>The search for functional materials for photocatalytic and photovoltaic applications has been a key area of research in recent years. Therefore, the present study decorates titanium dioxide with cerium using a two-step synthesis protocol that combines the sol–gel method with microwave treatment. The influence of cerium decoration (0.05, 0.1; 0.5; 1; and 2 wt % of Ce) on the physicochemical, photocatalytic, and photovoltaic properties of the synthesized materials was systematically investigated. The dispersive, morphological, structural, textural, compositional, and optical properties of synthesized TiO<sub>2</sub>/Ce materials were investigated using various physicochemical characterization techniques. Moreover, the experimental findings for the Ce-decorated TiO<sub>2</sub> materials were complemented by density functional theory (DFT) calculations. The experimental results of XRD analysis indicated the formation of an anatase TiO<sub>2</sub>/Ce structure. Optical and textural characterization showed that the introduction of cerium into the TiO<sub>2</sub> system affected the bandgap energy, while higher Ce loadings (1–2 wt %) resulted in a significant increase in the BET (Brunauer, Emmett, and Teller) surface area analysis compared to pure TiO<sub>2</sub>. Cerium modification resulted in enhanced photocatalytic and photovoltaic performance.</p>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":"9 19","pages":"13119–13136"},"PeriodicalIF":5.5,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152962","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}