Sustainable Energy & Fuels最新文献

{"title":"Flexible sodium-ion batteries with reversible multi-electron redox mechanism and an advanced electrolyte–electrode interface","authors":"Tapan Dey and Saikat Dutta","doi":"10.1039/D5SE01143D","DOIUrl":"https://doi.org/10.1039/D5SE01143D","url":null,"abstract":"<p >In the past decade, outstanding efforts and significant advancements have been achieved on the development of sodium-ion batteries (SIB) with flexible electrodes. Beyond the focus on the electrochemical performance of SIBs, free-standing flexible electrodes for large reversible capacities with superior rate and cycle performances are attributed to structural features, including hierarchical pore bulk that provides a large surface area in hard carbon (HC) materials. Robust structural stability for repeated bending and twisting stresses requires the nanofiber mesh with an inter-networked structure in a flexible sodium-ion full cell, which worked with a high working voltage. It is, therefore, an extensive research effort on flexibility and durability issues for the free-standing electrodes comprised of a range of materials for flexible SIBs. Interfacially compatible flexible materials pose major challenges, including the high safety demand of electrolytes; however, there is a major focus on next-generation HC materials and flexibility. In this review, first, the significance of HC materials are discussed in the context of reversible specific capacity and their random orientation with a curved and defective non-graphitized turbostratic structure with large inter-distance of sheets. Sodium-ion insertion mechanism, energy density, and flexible free-standing electrode are the three major directions of advancement discussed herein. We critically compared and systematically analyzed cell configurations, flexible battery cells, and sodiation/desodiation mechanisms. Subsequently, beyond cell configurations, this review presents a broad, macro perspective on anode materials, highlighting critical features such as redox at the electrode–electrolyte interface, the origin of flexibility, and cell configuration, with a deep understanding of SIB devices.</p>","PeriodicalId":104,"journal":{"name":"Sustainable Energy & Fuels","volume":" 5","pages":" 1234-1258"},"PeriodicalIF":4.1,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147323826","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":"Understanding factors affecting storage capacity and reproducibility in realistic ambient-temperature hydrogen physisorption","authors":"Sandeep Kumar, Munkhshur Myekhlai, Subin Lim and Hyunchul Oh","doi":"10.1039/D5SE01539A","DOIUrl":"https://doi.org/10.1039/D5SE01539A","url":null,"abstract":"<p >Physisorption-based materials such as metal–organic frameworks (MOFs), covalent organic frameworks (COFs), and porous carbons have been extensively studied for hydrogen storage due to their high surface areas and tunable pore structures. While these materials show high hydrogen uptake at cryogenic temperatures, storage at ambient conditions (0–50 °C) remains challenging due to weaker binding energies. To improve ambient-temperature performance, various approaches, including metal doping, pore engineering, and functionalization, have been explored. However, some reported ambient-temperature uptake values approach those seen only at cryogenic conditions, raising concerns about measurement errors and reproducibility. This review highlights these challenges and stresses the need for standardized experimental protocols and transparent data sharing. By minimizing errors and fostering reproducibility, future research can accelerate the development of practical, scalable hydrogen storage technologies operable at near-ambient conditions.</p>","PeriodicalId":104,"journal":{"name":"Sustainable Energy & Fuels","volume":" 4","pages":" 961-983"},"PeriodicalIF":4.1,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/se/d5se01539a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146206028","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Perovskite quantum dot@MOF heterostructures: highly efficient and stable visible-light photocatalysts","authors":"Mohamed Abu Shuheil, Ahmed Aldulaimi, Subhashree Ray, Talal Aziz Qassem, Gunjan Garg, Renu Sharma, Dilbar Urazbaeva, Sabokhat Sadikova and Sharmin Smaeilpour","doi":"10.1039/D5SE01602A","DOIUrl":"https://doi.org/10.1039/D5SE01602A","url":null,"abstract":"<p >Metal-halide perovskite quantum dots (PQDs) exhibit outstanding optoelectronic properties but suffer from poor chemical stability and rapid charge recombination, severely restricting their photocatalytic applications. Encapsulating PQDs within porous metal–organic frameworks (MOFs) <em>via</em> ship-in-a-bottle, bottle-around-ship, or one-pot synthetic routes effectively overcomes these limitations through spatial confinement, surface passivation, and strong interfacial coupling. The resulting PQD@MOF heterostructures demonstrate remarkable moisture, thermal, and photostability, with charge-separation lifetimes extended to hundreds of nanoseconds or even microseconds. Favorable type-II or Z-scheme band alignments and strong quantum confinement provide thermodynamic driving forces of 0.7–1.4 eV, enabling sacrificial-agent-free and noble-metal-free photocatalysis. Benchmark systems achieve record electron consumption rates exceeding 660 µmol g<small>⁻¹</small> h<small>⁻¹</small> with ∼100% formate selectivity in CO<small>₂</small> photoreduction, H<small>₂</small> evolution rates up to 154 µmol h<small>⁻¹</small> without cocatalysts, and &gt;99% selectivity in aerobic C–H oxidation reactions. This review elucidates synthesis–structure–activity relationships, clarifies confinement-induced charge-transfer mechanisms, critically compares nine representative systems, and outlines a roadmap toward scalable, lead-free PQD@MOF photocatalysts for practical solar fuel production and fine-chemical synthesis.</p>","PeriodicalId":104,"journal":{"name":"Sustainable Energy & Fuels","volume":" 4","pages":" 1003-1023"},"PeriodicalIF":4.1,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146206015","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":"2D–2D NiMo-LDH/MXene hybrid electrocatalyst for durable and efficient overall water splitting at high current densities","authors":"Samruddhi V. Chauhan, Kinjal K. Joshi, Parikshit Sahatiya, Gopala R. Bhadu, Pratik M. Pataniya and C. K. Sumesh","doi":"10.1039/D5SE01414J","DOIUrl":"https://doi.org/10.1039/D5SE01414J","url":null,"abstract":"<p >The transition from pilot-scale to grid-scale hydrogen production <em>via</em> water electrolysis requires electrocatalysts that simultaneously exhibit high activity, durability, and scalability. Here, we report a hierarchically engineered two-dimensional (2D–2D) hybrid catalyst comprising NiMo-layered double hydroxide (NiMo-LDH) nanoflowers hydrothermally grown on highly exfoliated MXene nanosheets supported by a porous nickel foam. Scanning electron microscopy reveals an interwoven architecture in which NiMo-LDH nanoflowers are intricately anchored within delaminated MXene layers, effectively suppressing nanosheet restacking and maximizing active site exposure while facilitating rapid gas diffusion. The negatively charged surface terminations of MXene further enhance intrinsic activity by modulating interfacial electronic coupling and optimizing water molecule adsorption on NiMo-LDH. Benefiting from this synergistic design, the NiMo-LDH/MXene hybrid electrocatalyst achieves low overpotentials of 266 mV and 290 mV <em>versus</em> the reversible hydrogen electrode (RHE) at 50 mA cm<small>⁻²</small> for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), respectively. At higher operational scales, the electrode delivers 200 mA cm<small>⁻²</small> at an overpotential of 373 mV for the HER and 320 mV for the OER, underscoring its capability for delivering industrially relevant current densities. The catalyst also exhibits robust long-term durability, sustaining stable operation for nearly 90 h and maintaining highly stable and low potentials of 3.24 V and 4.28 V at industrially relevant current densities of 300 and 1000 mA cm<small>⁻²</small>, respectively. High faradaic efficiencies of ∼94% for the HER and ∼80% for the OER are simultaneously attained under alkaline conditions. This work highlights the rational integration of layered double hydroxides with conductive 2D materials as an effective route to enhance charge transfer, structural stability, and electrocatalytic efficiency, thereby offering a promising platform for next-generation water-splitting systems aimed at large-scale renewable hydrogen production.</p>","PeriodicalId":104,"journal":{"name":"Sustainable Energy & Fuels","volume":" 3","pages":" 818-833"},"PeriodicalIF":4.1,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146111386","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":"Terminal group engineering of dipyran-based non-fullerene acceptors: a computational approach for high performance organic solar cells","authors":"Rida Tahir, Rana Farhat Mehmood, Muhammad Imran, Ines Hilali Jaghdam, Mohamed S. Soliman, Tamer H. A. Hasanin, Zunaira Khan, Haq Nawaz Bhatti, Syed Muhammad Kazim Abbas Naqvi and Rasheed Ahmad Khera","doi":"10.1039/D5SE01361E","DOIUrl":"https://doi.org/10.1039/D5SE01361E","url":null,"abstract":"<p >Achieving high power conversion efficiency (PCE) remains a major challenge in the development of organic solar cells (OSCs). While non-fullerene acceptors (NFAs) have demonstrated significant progress, innovative molecular strategies are still required to overcome limitations in spectral coverage, charge transport, and interfacial energetics. Here, we propose a dipyran-centered molecular design approach and introduce seven novel asymmetric A–D–π–A NFAs, systematically engineered through terminal-acceptor modifications. Density functional theory (DFT) and time-dependent DFT (TD-DFT) methods have been adopted in both gas and solvent phases to evaluate their electronic, optical, and photovoltaic (PV) properties. Among the designed molecules, DP1 exhibits the narrowest HOMO–LUMO gap (<em>E</em><small>_g</small> = 1.85 eV) and the lowest exciton binding energy (<em>E</em><small>_b</small> = 0.30 eV), favoring efficient exciton dissociation. DP2 shows the most red shifted absorption (<em>λ</em><small>_max</small> = 888 nm) along with the lowest electron reorganization energy (<em>λ</em><small>_e</small> = 0.0040 eV), ensuring broad solar spectrum utilization and efficient charge transport. DP5 demonstrates the highest light harvesting efficiency (LHE = 0.999462) and strong oscillator strength (<em>f</em> = 3.269), while also achieving the highest fill factor (FF = 99.1%), indicating robust photon absorption and charge collection. DP7 delivers the highest open circuit voltage (<em>V</em><small>_oc</small> = 1.71 V) with a strong fill factor (FF = 92.3%), providing excellent voltage headroom. Additionally, DP3 exhibits the largest dipole moment (11.417 D in solvent), which enhances intramolecular charge transfer (ICT) and polarity driven separation. Compared to the reference molecule R, all designed NFAs exhibit reduced <em>E</em><small>_g</small>, red shifted <em>λ</em><small>_max</small>, stronger ICT, and improved charge mobilities. Overall, this work highlights dipyran-based asymmetric NFAs as strong candidates for next generation OSCs and provides a theoretical framework for guiding the rational design of high efficiency PV materials.</p>","PeriodicalId":104,"journal":{"name":"Sustainable Energy & Fuels","volume":" 3","pages":" 869-881"},"PeriodicalIF":4.1,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146111390","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":"Elucidating the O2 reduction reaction on 2D monolayer LaMnO3 perovskite","authors":"Naveen Sharma and Srimanta Pakhira","doi":"10.1039/D5SE01470K","DOIUrl":"https://doi.org/10.1039/D5SE01470K","url":null,"abstract":"<p >The O<small>₂</small> reduction reaction (ORR) is critical in energy conversion technologies such as proton exchange membrane fuel cells (PEMFCs) and metal-air batteries (MABs), and it is a fundamental reaction related to various disciplines such as energy conversion, material dissolution and renewable green energy technology. Despite extensive research, efficient and cost-effective catalysts remain a great challenge for scientists. Platinum-based catalysts, while effective, are prohibitively expensive and lack durability. In this work, a novel 2D monolayer LaMnO<small>₃</small> perovskite was computationally modeled by cleaving a (001) plane from the 3D LaMnO<small>₃</small> cubic perovskite. The 2D monolayer showed a high density of states along with overlapping energy bands at the Fermi level, indicating its potential for use as a cathode material. Detailed ORR pathways, including dissociative and associative reaction mechanisms, were explored on the surfaces of 2D monolayer LaMnO<small>₃</small>. For all the intermediates involved in the ORR, the changes in Gibbs free energy (Δ<em>G</em>) were calculated by employing the PBE-D method. The 2D monolayer LaMnO<small>₃</small> demonstrated superior selectivity for the associative mechanism than for the dissociative mechanism, as described by the obtained free energy diagram or potential energy surface (PES) plot. Bader charge analysis confirmed a charge transfer of +0.6 |<em>e</em>| during the adsorption of O<small>₂</small> on the surface of the 2D monolayer LaMnO<small>₃</small> perovskite. The calculated value of the theoretical overpotential was found to be 1.01 V for 2D monolayer LaMnO<small>₃</small>. This theoretical/computational groundwork lays the foundation for future applications of 2D monolayer LaMnO<small>₃</small> perovskite-based electrocatalysts, indicating their promise as Pt-free alternatives for fuel cell components.</p>","PeriodicalId":104,"journal":{"name":"Sustainable Energy & Fuels","volume":" 4","pages":" 1080-1092"},"PeriodicalIF":4.1,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146206020","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":"Synergistic interface design of Al2O3-coated NMC811 and graphitic-based pre-lithiated anodes for enhanced full-cell performance","authors":"Ebru Doğan, Rawdah Whba, Iqra Moeez, Kyung Yoon Chung, Ece Unur Yilmaz, Emine Altin, Mehmet Nurullah Ates and Serdar Altın","doi":"10.1039/D5SE01604E","DOIUrl":"https://doi.org/10.1039/D5SE01604E","url":null,"abstract":"<p >This study investigated aluminum oxide (Al<small>₂</small>O<small>₃</small>) surface coatings on lithium nickel manganese cobalt oxide (NMC811) cathodes using a wet chemical process based on ethanol-dissolved aluminum ethoxide (Al(OEt)<small>₃</small>). Three coating concentrations, 1, 2, and 3 wt% Al precursor relative to the NMC811 mass, were synthesized and referred to as NMC811@AlO-1, NMC811@AlO-2, and NMC811@AlO-3, respectively. The workflow encompassed structural and surface characterizations of the coated samples, followed by electrochemical evaluation in half- and full-cell configurations. FTIR confirmed Al–O bond formation, while XRD and Raman spectroscopy verified that the NMC811 lattice structure remained unchanged after coating. Furthermore, transmission electron microscopy (TEM) and energy-dispersive X-ray spectroscopy (TEM-EDX) confirmed the successful deposition of the Al<small>₂</small>O<small>₃</small> layer. Time-of-flight secondary ion mass spectrometry (ToF-SIMS) analysis revealed Al<small>³⁺</small> ion diffusion into the grain interiors, indicating a potential impact on the electrochemical performance of the electrodes. Electrochemical tests showed that all the coated samples exhibited improved stability, with NMC811@AlO-3 (3 wt% coating) achieving the best capacity retention in half cells. In the second phase, full cells were formed using pre-lithiated graphite, graphene, and graphene oxide (GO) anodes, for which pre-lithiation conditions were optimized. Among all combinations, the NMC811@AlO-3/GO full cell demonstrated the highest initial discharge capacity (183 mAh g<small>⁻¹</small>) and the best cycling retention (80.1% after 250 cycles at C/2). These results suggest that a 3 wt% Al<small>₂</small>O<small>₃</small> coating, combined with a GO anode, provides the most promising pathway toward high-performance full-cell systems.</p>","PeriodicalId":104,"journal":{"name":"Sustainable Energy & Fuels","volume":" 3","pages":" 931-950"},"PeriodicalIF":4.1,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146111400","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":"Unlocking possibilities to transition to sustainable low-carbon liquid fuels – a perspective","authors":"Simon Smart, Paul Spee, Oscar Paredes Trujillo, Gerhard Schenk and Damian Hine","doi":"10.1039/D5SE01385B","DOIUrl":"https://doi.org/10.1039/D5SE01385B","url":null,"abstract":"<p >A global imperative to meet net-zero targets by 2050 places immense pressure on the transport sector, a major contributor to greenhouse gas emissions. Low-carbon liquid fuels (LCLFs) offer a scalable solution for difficult to electrify or hydrogen-powered transport modes, such as heavy-duty freight, aviation, and shipping, due to their high energy density requirements and extended asset life. As “drop-in” replacements, LCLFs leverage diverse bio-based or synthetic feedstocks that are compatible with existing infrastructure, to minimise disruption and capital expenditure. This perspective examines the challenges inherent in scaling LCLF supply chains sustainably and cost-effectively. These include inelastic demand in heavy transport, constraints in feedstock availability and uneven refining capacity, and supply-side complexities like fragmented policy, inconsistent lifecycle emissions accounting, and stringent certification standards that limit blending. In assessing the readiness for LCLF among industries and countries we propose key aspects to unlock the potential of LCLF opportunities. We argue that scaling LCLF supply is a central driver for decarbonisation, requiring coordinated investment across all sustainable carbon sources, harmonised policy, and enhanced investment certainty. This integrated approach is essential to harness LCLFs' full potential for a resilient, low-carbon energy future.</p>","PeriodicalId":104,"journal":{"name":"Sustainable Energy & Fuels","volume":" 3","pages":" 802-811"},"PeriodicalIF":4.1,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146111397","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":"Intercalation and de-intercalation mechanism in lithium metal fluorosulfate-based half-cell and full-cell configurations: a DFT study","authors":"Kiran Kumar Surthi and Chandra Shekhar Sharma","doi":"10.1039/D5SE01200G","DOIUrl":"https://doi.org/10.1039/D5SE01200G","url":null,"abstract":"<p >Li-ion diffusion, intercalation, and de-intercalation are key challenges in lithium metal fluorosulfate for the evolution of the electrochemical properties of LIBs. Here, we addressed a novel and viable protocol for the evolution of the Li-ion migration and electrochemical properties of lithium metal fluorosulfate using first-principles calculations. The electronic properties of lithium metal fluorosulfate disclosed the band-gap tuning through Cr, Mn, and Ni substitution. The diffusion of Li ions from one octahedral position to another, following the one-dimensional pathway along the <em>c</em>-axis, was disclosed by the charge density and distribution analysis. The investigation of thermal properties unveiled the intercalation and deintercalation, which elaborated the chemical energy, structural changes, and spontaneous behavior. The Li/LFCS half-cell electrochemical properties predicted an average operating voltage of 4.99 V, and the oxidation and reduction potentials of Li/LFCS were 2.2 V and 1.95 V, respectively. The volumetric energy and power densities of the Li/LFCS half-cell were 1.15 W h cm<small>⁻³</small> and 1.15 W cm<small>⁻³</small>, respectively. The gravimetric energy and power densities of the Li/LFCS half-cell were 3.109 kW h kg<small>⁻¹</small> and 3.109 kW kg<small>⁻¹</small>, respectively. The theoretical capacity of Li/FCS was 220.3 mA h g<small>⁻¹</small>. The average voltage of the C<small>₆</small>/LFCS full-cell was 4.31 V. The calculated energy and power densities of C<small>₆</small>/LFCS were 3.109 kW h kg<small>⁻¹</small> and 3.109 kW kg<small>⁻¹</small>, respectively.</p>","PeriodicalId":104,"journal":{"name":"Sustainable Energy & Fuels","volume":" 3","pages":" 858-868"},"PeriodicalIF":4.1,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146111389","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":"First principles study of two-dimensional Li3CX (X = S and Se) monolayers for hydrogen storage","authors":"Sangeeta Meena, Ramandeep Singh, Nidhi Verma and Ashok Kumar","doi":"10.1039/D5SE01387A","DOIUrl":"https://doi.org/10.1039/D5SE01387A","url":null,"abstract":"<p >The persistent challenges in designing lightweight, reversible hydrogen storage materials are addressed by utilizing a density functional approach and <em>ab initio</em> molecular dynamics (AIMD) analysis of newly proposed Li<small>₃</small>CX (X = S and Se) monolayers. The pristine monolayers exhibit robust thermodynamic stability, and upon the sequential adsorption of a maximum of six hydrogen (H<small>₂</small>) molecules, they achieve significant gravimetric storage capacities of 15.67 wt% for Li<small>₃</small>CS and 9.80 wt% for Li<small>₃</small>CSe. The average adsorption energy (0.22 eV) of the H<small>₂</small> molecule lies within the ideal range of cyclable physisorption, facilitating reliable hydrogen uptake and release under room temperature. Desorption temperatures decrease predictably with surface coverage, reaching 281 K for 6H<small>₂</small>@Li<small>₃</small>CS and 346 K for 6H<small>₂</small>@Li<small>₃</small>CSe, indicative of low-energy release potential. These results underscore the practical viability of the Li<small>₃</small>CX monolayers as a high-capacity, thermally stable, and structurally resilient hydrogen storage medium for next-generation clean energy technologies. Our investigations provide valuable insights for experimentalists exploring two-dimensional monolayers with practical hydrogen storage capabilities.</p>","PeriodicalId":104,"journal":{"name":"Sustainable Energy & Fuels","volume":" 3","pages":" 845-857"},"PeriodicalIF":4.1,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146111388","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}