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Journal articleLi Y, Zhao J, Cao XE, et al., 2026,
A large language model-based multi-agent methodology for intelligent materials screening: A case study on MOFs for CO2 capture
, Separation and Purification Technology, Vol: 394, ISSN: 1383-5866Metal-organic frameworks (MOFs) hold significant potential for CO2 capture owing to their tunable structures, large surface areas, and versatile chemistries. However, current screening strategies are often limited to specific application scenarios and overlook the intrinsic properties of materials, thereby limiting the transferability of findings. Here, an intelligent evaluation framework was proposed that leverages large language models (LLMs) to integrate semantic reasoning with numerical performance metrics. The approach combines molecular structure, elemental composition, and synthetic feasibility with molecular simulations and process modeling to optimize the design. Adsorption behavior is obtained from atomistic simulations, while cyclic performance is assessed through equilibrium-based process simulations. Notably, energy utilization efficiency is explicitly incorporated as a central performance indicator and assigned higher weighting, thereby emphasizing practical deployment considerations. These numerical indicators are further combined with semantic scores derived from an LLM-based multi-agent system, enabling a balanced, interpretable ranking of candidate MOFs. This dual-level strategy reconciles rigorous optimization with engineering feasibility, safety, and compliance. By aligning numerical robustness with semantic interpretability, the methodology addresses the scenario-dependence of conventional screening methods and provides a scalable pathway for intelligent material evaluation. Beyond CO2 capture, the framework is readily extensible to diverse adsorption processes and evaluation metrics, highlighting its potential as a next-generation paradigm for material screening and decision support.
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Journal articleYang X, Liu T, Zhang Z, et al., 2026,
Architecting anisotropic thermal conductivity in phase change composites by graphene-bacterial cellulose aerogel for efficient solar-thermal harvesting
, Journal of Energy Storage, Vol: 154, ISSN: 2352-152XPhase change materials (PCMs) offer significant potential for storing heat harvested from solar irradiation. However, most PCMs suffer from poor shape stability, limited thermal conductivity as well as insufficient light absorption which severely restrict their solar-thermal efficiency and practical applications. Hence, we developed a facile method for producing high-performance phase change composites (PCCs) by impregnating stearic acid (SA) into the constructed vertically aligned reduced graphene oxide/bacterial cellulose (RGO/BC) aerogels. Experimental results confirm the successful fabrication of an anisotropic architecture in the RGO/BC aerogels via unidirectional freezing, which directly endowed the resulting PCCs with the ability to conduct heat anisotropically. The lateral thermal conductivity is merely 0.35 ± 0.01 W·m−1·K−1, while the axial thermal conductivity attains 0.83 ± 0.02 W·m−1·K−1, significantly exceeding that of pure SA. Moreover, the fabricated PCCs achieve a notable latent heat of 195.6 ± 1.7 J·g−1, corresponding to 83.9% of that of pure SA. Besides, the PCCs demonstrate outstanding shape and thermal cyclic stability. Benefiting from the exceptional light absorption of RGO/BC aerogels, the solar-thermal efficiency of the PCCs reaches 60.03%–75.97% under simulated solar irradiance of 2–3 suns. Overall, this work provides a feasible route to efficient solar-thermal conversion and thermal energy storage.
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Journal articleLi C, Deng S, Cao XE, et al., 2026,
Accelerating widespread adoption of direct air capture based on system perspective: Thermodynamic limits, geographical deployment, and clean energy integration
, Renewable and Sustainable Energy Reviews, Vol: 230, ISSN: 1364-0321Direct Air Capture (DAC) is a critical negative emission technology essential to achieve the global climate targets. However, its widespread adoption is hindered by a multitude of technical, economic, deployment, and sustainability challenges. The purpose of this review is to bridge this critical gap by deconstructing the challenges and opportunities for DAC through a novel, three-tiered analytical framework. Basically, the fundamental challenge of DAC lies in the high energy consumption and low exergy efficiency associated with CO<inf>2</inf> enrichment from its low atmospheric concentration. Analysis suggests that the thermodynamic limits of different DAC pathways, which dictate their theoretical energy consumption, are the primary determinants of their technological maturity and potential for large-scale development. From the perspective of geographical deployment, the idealized notion of placing DAC facilities anywhere is unfeasible due to practical, location-specific constraints. Combining large-scale centralized hubs with agile distributed units is a critical enabler for achieving diversified and efficient deployment. Furthermore, as the environmental benefits of DAC are critically dependent on the availability of clean energy, effective integration with the energy system is paramount. The argument of this review is that DAC, when combined with CO<inf>2</inf> utilization and storage and powered by clean energy, may hold distinct advantages over Bioenergy with Carbon Capture and Storage (BECCS) in terms of theoretical removal potential and resource sustainability, presenting a fundamental opportunity for DAC to become a true negative carbon solution. By providing such a holistic synthesis, our work establishes a strategic roadmap for prioritizing research, investment, and policy, transforming the discourse from isolated technical problems to a cohesive system-engineering challenge.
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Journal articleSun N, Cao XE, Ling Y, et al., 2026,
Ordered scalable solar-driven dry reforming of methane via synergy of plasmonic catalysts with biomimetic reactors
, Joule, ISSN: 2542-4785Solar-driven dry reforming of methane (DRM) presents a sustainable path to close the carbon cycle but suffers from low solar-fuel efficiency and coke-induced instability. Here, we propose the synergy of plasmonic meta-nanoalloy catalysts with butterfly wing-inspired foam reactors to achieve ordered, scalable solar-driven DRM. Developed NiCoZn/MgAlOx catalysts exhibit a benchmark solar-fuel efficiency of 42.4%, a high H2/CO ratio of 0.95, and a CO2 conversion rate that surpasses thermodynamic equilibrium values. The underlying mechanism is attributed to plasmonic activation of the initial C?H bonding of CH4 and C?O bonding of CO2 while suppressing complete methane cracking, steering the reaction toward an ordered pathway (?CH + ?O = ?CHO) instead of disordered route (?CH = ?C + ?H). Further depositing plasmonic catalysts on biomimetic dual-gradient foam reactors enables the synergy of plasmonic catalysis with light transport, reactants flow, and fluid-solid energy exchange. A bench-scale solar-driven DRM system demonstrates a remarkable solar-fuel efficiency of 41.11% and durable performance of nearly 10,000 min.
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Journal articleXu W, Liu S, Deng S, et al., 2026,
Molten salt electrochemical CO2 conversion for producing oxygen and carbon on Mars
, Device, ISSN: 2666-9994In this review, we examine the feasibility, core challenges, and breakthrough pathways of using molten salt electrolysis to convert CO2 into oxygen and carbon under the extreme environmental conditions of Mars. The technology uses high-temperature molten salt as the electrolyte, enabling cathodic reduction of CO2 (or CO32?) to solid carbon and anodic oxidation to oxygen. The Martian environment, characterized by low temperature, low atmospheric pressure, and low gravity, poses challenges such as thermal management, insufficient reaction kinetics, and abnormal bubble behavior at electrode interfaces. We discuss research in electrode design, electrolyte engineering, reaction device design, and system integration, providing a theoretical basis and technical path for feasible in situ resource utilization on Mars.
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Journal articleWu J, Zhang Y, Jiang M, et al., 2026,
Onboard carbon capture, utilization, and storage
, Cell Reports Physical Science, Vol: 7Carbon capture, utilization, and storage (CCUS) represents a key carbon-reduction strategy with significant potential to address global climate change. Current research primarily focuses on mitigation approaches for large-scale terrestrial emitters, such as power plants and petrochemical facilities, whereas comprehensive reviews in the maritime sector remain relatively scarce. In particular, there is a lack of studies that synthesize international development experiences or explore future trends aimed at meeting increasingly stringent carbon-reduction requirements in shipping. This paper reviews the current state of shipboard carbon-capture systems worldwide and emphasizes that real-time onboard CO<inf>2</inf> processing and utilization is likely to emerge as a critical pathway for decarbonizing the shipping industry. Given the distinct composition of marine exhaust gases and the challenges associated with integrating CCUS systems on vessels, future efforts should prioritize integrated system design. Moreover, dedicated technological development adapted to the maritime environment is essential to advance ship-based CCUS solutions.
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Journal articleCao XE, 2026,
An unconventional path to convergence
, Matter, Vol: 9, ISSN: 2590-2393In this Matter of Opinion, Xiangkun (Elvis) Cao reflects on how his humble background from rural China sparked his scientific curiosity. Cao also shares how his unconventional journey spanning academia, policy, entrepreneurship, and industry consulting has shaped his vision as he starts his independent scientific career at Imperial College London, aiming to impact climate and sustainability at the convergence of technology, business, and policy.
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Journal articleWang J, Chen R, Huang C, et al., 2026,
Mapping innovations in direct air capture: A systematic patent review and literature comparison
, RENEWABLE & SUSTAINABLE ENERGY REVIEWS, Vol: 226, ISSN: 1364-0321 -
Journal articleLiu S, Li S, Cao XE, et al., 2025,
An ultra-fast and eco-friendly recycling process for spent LIBs using deep eutectic solvents: mechanism and life-cycle insight
, Green Chemistry, Vol: 27, Pages: 14648-14657, ISSN: 1463-9262The accumulation of end-of-life lithium-ion batteries (LIBs) highlights the need for an efficient and environmentally friendly recycling process. Deep eutectic solvents (DESs) have gained significant attention due to their benefits of being green and economical; however, the environmental impact of processes using DESs has not been widely studied yet. In this context, a rapid leaching method using a green choline chloride (ChCl)–maleic acid (MA) DES was applied to LIBs leaching, which showed much enhanced kinetics compared with most of the DESs and achieved high leaching efficiencies of 84.53% for Li and 80.04% for Co from LCO within 10 min at 140 °C. The ChCl–MA DES can serve both as a lixiviant and a reducing agent, with a reducing ability comparable to that of the traditional hydrometallurgy reductant H<inf>2</inf>O<inf>2</inf>. The ChCl–MA DES presented good reusability and adaptability which can be reused for 5 times with performance remained unchanged and suitable for multiple LIBs include LMO, LFP and NMC. Through density functional theory (DFT) calculations, the leaching mechanism was analyzed: the carboxyl group of MA reduced Co(iii) to Co(ii), making it soluble, and Cl<sup>−</sup> within the DES formed stable [LiCl<inf>2</inf>]<sup>−</sup> and [CoCl<inf>4</inf>]<sup>2−</sup> complexes with Li and Co, respectively. Moreover, based on a life cycle assessment (LCA), the environmental impact of the DES leaching process was assessed and it was validated as being effective and eco-friendly for recycling spent LIBs, compared with an ethylene glycol DES, a urea DES, and the same DES with different molar ratios. This study eliminated the use of corrosive acids and mitigated the typically severe conditions of DES leaching, offering a practical approach for recovering spent LIBs.
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Journal articleLi X, Liu C, Cao XE, et al., 2025,
Powering chemical hydrogen storage with photothermochemical catalysis
, MATTER, Vol: 8, ISSN: 2590-2393 -
Journal articleLi S, Du Z, Wang J, et al., 2025,
Direct air capture-assisted sustainable fuel solution in maritime sector: a carbon footprint perspective
, Carbon Research, Vol: 4Carbon emissions reduction within the maritime sector is pivotal for realizing zero-carbon goals and mitigating climate impacts. Adopting renewable carbon fuels presents a potent strategy. It is necessary to have a comprehensive understanding of its negative carbon attributes and enduring contributions to future development based on carbon footprint assessment. By using the CO<inf>2</inf> captured through direct air capture (DAC) technology and the H<inf>2</inf> obtained via water electrolysis as feedstock, electro-methanol (e-methanol) can be produced under renewable energy-driven conditions. Owing to the environmental benefits and economic feasibility of e-methanol, we highlight its potential as a practical alternative to traditional fossil fuel-based technical scenarios. A quantitative analysis of this integrated system from a carbon footprint perspective allows for an environmental sustainability assessment. According to predictions, scaled-up usage of the system can reduce the maritime sector's contribution to global carbon emissions by half by 2050.
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Journal articleWang J, Chen M, Cao XE, et al., 2025,
24-h Bidirectional Thermal Energy Harvesting: From Light to Darkness
, ADVANCED MATERIALS, ISSN: 0935-9648 -
Journal articleShi Y, Sun J, Wang R, et al., 2025,
Collaborative Design of Light-Absorbing Shell Wrapping and Inner Thermal Conductivity Enhancing for Ca-Based Thermochemical Heat Storage Pellets
, ADVANCED FUNCTIONAL MATERIALS, ISSN: 1616-301X -
Journal articleLi S, Li Y, Deng S, et al., 2025,
A novel framework for Adsorption Thermodynamics: Combining standardized methodology with machine learning-based text classification
, Energy, Vol: 329, ISSN: 0360-5442Adsorption is a common surface phenomenon that involves the transfer of adsorbates onto solid adsorbent surfaces. It allows for calculating changes in thermodynamic variables, revealing their fundamental nature. There is still a lack of clear definitions and unified standards for thermodynamic systems in Adsorption Thermodynamics research. Consequently, using different theoretical assumptions to describe the process complicates comparisons of calculated thermodynamic variable changes. This stagnation in Adsorption Thermodynamics research has limited its practicality. This work aims to restructure the current state of Adsorption Thermodynamics research by establishing a standardized methodology. For specific adsorption processes, a unified thermodynamic system was defined, and the corresponding calculation of thermodynamic variables change was carried out based on reasonable assumptions from various theories. A machine learning (ML)-based text classification model was developed to assist in selecting the most suitable simplified assumption for practical adsorption scenarios. This comprehensive framework was established to deepen the understanding of the adsorption process from a thermodynamic perspective.
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Journal articleLi S, Huang Z, Li Y, et al., 2025,
Methodology for predicting material performance by context-based modeling: A case study on solid amine CO2 adsorbents
, Energy and AI, Vol: 20Traditional materials informatics leverages big data and machine learning (ML) to forecast material performance based on structural features but often overlooks valuable textual information. In this work, we proposed a novel methodology for predicting material performance through context-based modeling using large language models (LLMs). This method integrates both numerical and textual information, enhancing predictive accuracy and scalability. In the case study, the approach is applied to predict the performance of solid amine CO<inf>2</inf> adsorbents under direct air capture (DAC) conditions. ChatGPT 4o model was used to employ in-context learning to predict CO<inf>2</inf> adsorption uptake based on input features, including material properties and experimental conditions. The results show that context-based modeling can reduce prediction error in comparison to traditional ML models in the prediction task. We adopted Sapley Additive exPlanations (SHAP) to further elucidate the importance of various input features. This work highlights the potential of LLMs in materials science, offering a cost-effective, efficient solution for complex predictive tasks.
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Journal articleHe S, Tong Z, Tong S, et al., 2025,
Collaborative optimization of turbo-expander impellers and guide vanes to mitigate flow-induced vibrations
, Physics of Fluids, Vol: 37, ISSN: 1070-6631When subjected to a high-flow gas impact, the impeller and guide vane are prone to vibration, jeopardizing equipment safety and stability. This study presents a collaborative optimization strategy for reducing the flow-induced vibration of the turbo-expander's impeller and guide vane. Parametric modeling of the impeller and guide vane profiles is conducted, followed by dimensionality reduction of parameters based on geometric characteristics. Flow-induced vibration arises from the complex interactions between the impeller and guide vane, where adjustments to one component inevitably influence the other due to intricate coupling. Traditional heuristic algorithms, constrained by numerous interacting design parameters, typically optimize individual structures rather than addressing the overall system performance. To overcome this limitation, this paper integrates tent chaotic mapping into the conventional particle swarm optimization algorithm, leveraging it to initialize the search space. This approach broadens the optimization scope for both components, enhances global search coverage, and improves system-wide performance. Moreover, through extensive optimization comparisons within collaborative optimization, the introduction of an adaptive t-distribution effectively balances the exploration of uncharted domains with the exploitation of known information, enabling more robust solutions to complex coupled problems. The proposed optimization framework allows for direct parameter model updates, minimizing errors associated with surrogate models and significantly improving optimization accuracy. Results demonstrate that the method successfully avoids premature convergence while maintaining efficient execution performance. Notably, the pressure pulsation amplitudes in the impeller and guide vane runners of the turbo expander were reduced by 50.5% and 37.3%, respectively, while the radial vibration acceleration amplitude of the impeller decreased by 74.3%.
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Journal articleYang WW, Tang XY, Ma X, et al., 2025,
Synergistic intensification of palladium-based membrane reactors for hydrogen production: A review
, Energy Conversion and Management, Vol: 325, ISSN: 0196-8904Hydrogen is a clean, zero-carbon energy carrier that is critical in the transition to a renewable energy system. Hydrogen production membrane reactors are based on membrane technology for process intensification, allowing simultaneous reaction enhancement and hydrogen purification. However, concentration polarization creates mismatch between reaction and separation processes, limiting the performance. To further develop and increase the hydrogen production efficiency in membrane reactors, this review first provides advances in membrane reactor research from several perspectives, including membrane materials, performance metrics, and evaluation tools. Subsequently, the effects of operating conditions and structural design on the performance enhancement of membrane reactors are organized and analyzed. The review focuses on summarizing the mechanisms for improving membrane reactor design performance, proposing four methods: shortening distance, increasing routes, smoothing paths, and multi-product removal. Additionally, it is suggested to draw on membrane surface pattern designs to guide the disruption of concentration boundary layers. The review finds that enhancement ways primarily revolve around mitigating concentration polarization. Various ways have the potential to achieve low-cost and higher performance by complementing each other's strengths, such as minimizing the use of precious metals and employing low-cost multi-product separation. Moreover, there is a lack of corresponding evaluation standards for membrane reactors, which hinders the subsequent commercialization development. Finally, this review combines existing challenges and research progress to provide perspectives for the future development of membrane reactors. The major goal is to introduce new research methods to further promote the application of membrane reactors in greater depth.
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Journal articleXu Y, Han X, Cao XE, 2024,
Comprehensive performance evaluation of HVAC systems integrated with direct air capture of CO2 in various climate zones
, Building and Environment, Vol: 266, ISSN: 0360-1323Direct Air Capture (DAC) is a rapidly evolving technology that extracts CO<inf>2</inf> directly from ambient air. This study presents a comprehensive performance evaluation of integrating DAC in HVAC systems, which can reduce indoor CO<inf>2</inf> concentration and improve energy efficiency of HVAC systems. The DAC equipment is modeled in Modelica based on isotherm and thermodynamic equations, and pressure drop curves of the CO<inf>2</inf> sorbent described in literature. The model is validated with data from the literature, and then integrated into a typical HVAC system available in Modelica Buildings library. The HVAC system is a Variable Air Volume (VAV) with reheater system for a one-floor office building with standard ASHRAE 2006 control sequences. Demand control ventilation strategies are designed to reduce the outdoor air flowrates when indoor CO<inf>2</inf> concentrations are lower than the threshold, which is to maximize the benefits of integrating DAC. Four cases are proposed to assess the impacts of integrating DAC and DCV in HVAC systems in 8 different ASHRAE climate zones in the USA. The results show that by integrating DAC unit into the HVAC system, the average indoor CO<inf>2</inf> concentration can be significantly reduced by over 45 % against the baseline without a DAC unit. By integrating DCV, 0.39–21.66 % of annual energy savings and 226–9539 kg carbon emissions reduction are observed across different climate zones. The highest energy savings are found to be achieved with cold climatic conditions while the lowest energy savings occur with favorable weather.
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Journal articleLi S, Chen L, Deng S, et al., 2024,
Benchmarking heat-driven adsorption carbon pumps (HACP): A thermodynamic perspective
, Carbon Capture Science and Technology, Vol: 13Benchmarking is pivotal in standardizing industrial devices, leading to notable performance enhancements in fields such as heating pump air conditioning, photovoltaic devices, and more. The significance of treating the CO<inf>2</inf> capture system in small/medium size was emphasized in this work as a standalone device from a thermodynamic perspective, which facilitates the creation of a comprehensive benchmarking methodology. In this study, we studied the heat-driven adsorption carbon pump (HACP) as a typical case for benchmarking. The benchmarking methodology proposed is structured through a five-step process: defining boundaries, determining indicators, establishing calculation processes, collecting and analyzing data, and ultimately evaluating and optimizing performance. By utilizing thermodynamic principles, the energy efficiency of HACP devices was assessed. Through the combination of standardized tests and theoretical calculations, this work enables a quantitative evaluation of energy consumption and the thermodynamic perfection of specific HACP devices.
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Journal articleLiu L, Zhou Z, Liu Y, et al., 2024,
Lattice matching strategy in Cu-based oxides for large-scale and long-term thermochemical energy storage
, Energy Storage Materials, Vol: 73Redox-active metal oxides, particularly Cu-based oxide, are noteworthy for their economic feasibility and potential as a recyclable, zero-carbon energy source. These materials are poised to serve as a sustainable solution for large-scale and long-term thermochemical energy storage (TCES), thereby mitigating the intermittency challenges inherent in renewable energy systems. However, a significant impediment to their performance is the materials sintering at elevated temperatures, which precipitate a decline in cyclic reversibility, often manifesting even within the initial cycle of operation. To counteract this limitation, we proposed an innovative approach that leverages the concept of lattice matching, augmented by the incorporation of cigarette butts in the synthesis process to fabricate a Cu-Ce heterogeneous interface. This matched lattice preserved the integrity of the TCES material's porous architecture. Additionally, the lattice oxygen within this composite exhibits a transferability. Even after a prolonged period of two years under ambient air conditions, the TCES material retains the capacity to discharge a remarkable 99.4 % of its adsorbed energy. Furthermore, over the course of 600 cycles, the system's stability is remarkably preserved at 98–100 %, and reversible loss of pure CuO is ∼40 % within the initial cycle. Given these attributes, this TCES material emerges as a promising candidate for industrial applications.
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