Energy StoragePub Date : 2025-08-05DOI: 10.1002/est2.70236
P. Hemachandu, S. Premalatha, Krishna Prakash Arunachalam, P. Venkata Hari Prasad
{"title":"Energy Management in Photovoltaic-Based Electric Vehicle Charging Systems With Battery Storage and Vehicle-to-Grid Support","authors":"P. Hemachandu, S. Premalatha, Krishna Prakash Arunachalam, P. Venkata Hari Prasad","doi":"10.1002/est2.70236","DOIUrl":"https://doi.org/10.1002/est2.70236","url":null,"abstract":"<div>\u0000 \u0000 <p>The rapid growth of Electric Vehicles (EVs) and the increasing reliance on renewable energy sources (RESs) have highlighted the need for intelligent, storage-optimized charging infrastructure. However, conventional photovoltaic (PV)-based EV charging systems often suffer from intermittency, storage inefficiencies, and limited integration with the power grid, leading to increased operational costs and reduced sustainability. To address these challenges, this paper proposes a hybrid energy management (EM) framework that integrates a Pelican Optimization Algorithm (POA) and a Triple-Memristor Hopfield Neural Network (TMHNN) for optimizing Battery Energy Storage Systems (BESS) and Vehicle-to-Grid (V2G) operations in PV-powered EV charging systems. POA is employed to optimize power flow (PF) and storage scheduling, while TMHNN accurately forecasts energy demand, enabling dynamic coordination between PV generation, energy storage, and EV charging. Simulation results demonstrate that the suggested POA-TMHNN approach significantly reduces the cost of energy (COE) to $0.0841/kWh and carbon emissions to 173 956 kg, outperforming benchmark methods such as Particle Swarm Optimization with Adaptive Neuro-Fuzzy Inference System (PSO-ANFIS), Chicken Search Optimization with Spike Neural Network (CSA-SNN), Multiobjective Gray Wolf Optimization (MOGWO), Giant Trevally Tunicate Swarm Optimizer (GTTSO), and Multi-Objective Optimization (MOO) approaches. The findings confirm that the proposed method enhances storage utilization, operational efficiency, and environmental sustainability. This study contributes to the development of intelligent storage-centric EM systems suitable for next-generation EV infrastructure.</p>\u0000 </div>","PeriodicalId":11765,"journal":{"name":"Energy Storage","volume":"7 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144782262","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Energy StoragePub Date : 2025-08-05DOI: 10.1002/est2.70247
Xiaowu Yang, Hongtao Li, Ran Zhou, Qian Zou, Kang Zhang, Peizhi Li, Fangfang Dai, Chen Wang
{"title":"Preparation and Performance of Integrated Cathode All-Gel Flexible Zinc-Air Batteries","authors":"Xiaowu Yang, Hongtao Li, Ran Zhou, Qian Zou, Kang Zhang, Peizhi Li, Fangfang Dai, Chen Wang","doi":"10.1002/est2.70247","DOIUrl":"https://doi.org/10.1002/est2.70247","url":null,"abstract":"<div>\u0000 \u0000 <p>Zinc-air batteries (ZABs) attract significant attention for their suitability in addressing the expanding need for adaptable, portable devices, benefiting from their substantial energy density and affordable pricing. Conventional flexible zinc-air batteries typically employ a sandwich-style assembly. This configuration relies on simple interfacial adhesion between the electrode and electrolyte, failing to establish robust integration. Consequently, the layers experience relative slippage during mechanical stress, leading to three critical failure modes: elevated interfacial resistance, catalyst delamination, and compromised structural integrity during operation. The acceleration of the diffusion process, in conjunction with the reduction of interfacial high resistance, is instrumental in enhancing the electrochemical performance of the battery. In this study, we propose a fully hydrogel-integrated flexible zinc-air battery (ZAB), where both the electrolyte and air electrode consist of hydrogel substrates. The PVA hydrogel enhances interfacial adhesion, minimizes interfacial resistance, facilitates electron transport, and improves the battery's electrochemical performance. A PVA all-hydrogel flexible zinc-air battery containing 15% monomer has a cycling stability of 34 h and a high round-trip efficiency. This pouch hydrogel battery maintains a high-voltage output when folded to 135°, powering a wide range of microelectronic devices. It demonstrates excellent electrochemical performance under the conditions of repeated mechanical deformation. With its integrated gel electrolyte, the ZAB battery delivers efficient energy supply across diverse electronic systems. Its exceptional electrochemical stability and mechanical adaptability to bending deformations position it as a promising candidate for next-generation flexible and wearable technologies.</p>\u0000 </div>","PeriodicalId":11765,"journal":{"name":"Energy Storage","volume":"7 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144782263","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Energy StoragePub Date : 2025-08-04DOI: 10.1002/est2.70245
Zunaira Zulfiqar, Khalid Aljohani, Amna Mir, Rizwan Raza, Michal Mazur, Qaisar Abbas
{"title":"Physiochemical Characterization and Electrochemical Impedance Spectroscopic Analysis of NASICON-Based M1+xAlxTi2−x(PO4)3 Electrolytes for Solid-State Batteries","authors":"Zunaira Zulfiqar, Khalid Aljohani, Amna Mir, Rizwan Raza, Michal Mazur, Qaisar Abbas","doi":"10.1002/est2.70245","DOIUrl":"https://doi.org/10.1002/est2.70245","url":null,"abstract":"<div>\u0000 \u0000 <p>The suitability of NASICON-based M<sub>1+<i>x</i></sub>Al<sub><i>x</i></sub>Ti<sub>2−<i>x</i></sub>(PO<sub>4</sub>)<sub>3</sub>, where M = Li, Na, and <i>x</i> = 0.5 solid-state electrolytes was investigated. Electrolytes were synthesized using high-temperature annealing of NH<sub>4</sub>H<sub>2</sub>PO<sub>4</sub>, TiO<sub>2</sub>, and Al<sub>2</sub>O<sub>3</sub> compounds followed by ball milling. Synthesized samples displayed a single crystalline phase like NASICON-type material with space group <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mtext>R</mtext>\u0000 <mover>\u0000 <mrow>\u0000 <mn>3</mn>\u0000 <mtext>c</mtext>\u0000 </mrow>\u0000 <mo>¯</mo>\u0000 </mover>\u0000 </mrow>\u0000 <annotation>$$ mathrm{R}overline{3mathrm{c}} $$</annotation>\u0000 </semantics></math>. X-ray photoelectron spectroscopy and Raman spectrum confirmed the absence of impurities in samples, establishing elemental consistency. Microstructure analysis was performed using field emission scanning electron microscopy; samples displayed a granular surface with agglomeration of these grains in a radius of a few micrometers. Electrochemical impedance spectroscopy study showed that the conductivity of samples increased with increasing working temperature, and the highest conductivity values for Li<sub>1.5</sub>Al<sub>0.5</sub>Ti<sub>1.5</sub>(PO<sub>4</sub>)<sub>3</sub> and Na<sub>1.5</sub>Al <sub>0.5</sub>Ti<sub>1.5</sub>(PO<sub>4</sub>)<sub>3</sub> at 150°C were found to be 3.5 × 10<sup>−4</sup> and 5.3 × 10<sup>−4</sup> Scm<sup>−1</sup>, respectively. Findings reinforce the suitability of these electrolytes, offering a basis for future work in solid batteries in general and for lithium-ion and sodium-ion batteries in particular.</p>\u0000 </div>","PeriodicalId":11765,"journal":{"name":"Energy Storage","volume":"7 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144773841","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Energy StoragePub Date : 2025-08-04DOI: 10.1002/est2.70240
Robenson Jean, Nadia Maria Salgado-Herrera, Nahomie Marie Lucie Auguste, Diego Arturo Canul-Reyes, Miguel Robles, Osvaldo Rodríguez-Hernández
{"title":"SOC Battery Energy Storage Systems Management and Power Quality Enhancement in Mexican Microgrids Evaluated by Wind Resources: A Case Study","authors":"Robenson Jean, Nadia Maria Salgado-Herrera, Nahomie Marie Lucie Auguste, Diego Arturo Canul-Reyes, Miguel Robles, Osvaldo Rodríguez-Hernández","doi":"10.1002/est2.70240","DOIUrl":"https://doi.org/10.1002/est2.70240","url":null,"abstract":"<p>In this paper, a microgrid based on a battery energy storage system (BESS) and a wind energy conversion system (WECS) is presented; its potential is evaluated by wind fluctuations from San Fernando, Tamaulipas, Mexico, at coordinates 25.02° N and 98.09° W. BESS-WECS is integrated with a maximum power flow of 10 kW and a DC-link of 660 V into the distribution grid. Energy management is proposed through the SOC batteries limits, buck, boost, and voltage source converters. The power electronics converters are controlled through a closed loop with a Proportional + Integrator (PI) compensator providing a robustness and stability response in real time. Validation results are performed by a complete mathematical model, Matlab-Simulink, and Software-In-the-Loop methodology through an associated platform of Opal-RT, the RT-LAB Technologies. Power quality enhancement is proven by the wind variability effect mitigation and maintaining the main parameters, such as THD, power factor, and efficiency close to the reference values at the Point of Common Coupling (PCC).</p>","PeriodicalId":11765,"journal":{"name":"Energy Storage","volume":"7 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/est2.70240","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144767819","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Energy StoragePub Date : 2025-08-04DOI: 10.1002/est2.70231
Turubati Jagadeesh, C. L. V. R. S. V. Prasad, G. Swami Naidu
{"title":"Effective CuO/PCM Filled Curved-Quadrilateral Sector Thermal Energy Storage System for Battery Thermal Management","authors":"Turubati Jagadeesh, C. L. V. R. S. V. Prasad, G. Swami Naidu","doi":"10.1002/est2.70231","DOIUrl":"https://doi.org/10.1002/est2.70231","url":null,"abstract":"<div>\u0000 \u0000 <p>The present work investigates the passive cooling capabilities of CuO nanoparticle-enhanced phase change materials (CPCMs), revealing that the orientation of the thermal energy storage system significantly influences the thermal behavior and melting characteristics of CPCMs, ultimately affecting heat dissipation. Conventional shapes like rectangular or cylindrical enclosures do not effectively optimize heat transfer and phase change processes. Selecting a curved-quadrilateral sector as the encapsulation shape addresses these issues by enhancing heat transfer efficiency, promoting uniform melting, and optimizing the phase change process. Experimental validation confirms model accuracy, demonstrating minimal discrepancies between predicted and observed data. The results reveal that increasing the inclination angle leads to longer melting fraction durations. Furthermore, the concentration of CuO nanoparticles in PCMs significantly influences thermal conductivity and melting rates. The analysis of a CPCM3 (5 vol%) reveals critical insights that, in the early stage, rapid melting occurs near the heat source, resulting in a 150% performance improvement. This is followed by an intermediate stage where natural convection further enhances melting, yielding a 140% increase in liquid fraction. Eventually, as the PCM transitions predominantly to liquid, performance stabilizes at a 50% improvement. These findings emphasize the importance of enclosure geometry and orientation in PCM-based thermal management systems, particularly for energy storage and passive cooling applications.</p>\u0000 </div>","PeriodicalId":11765,"journal":{"name":"Energy Storage","volume":"7 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144773840","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Energy StoragePub Date : 2025-07-30DOI: 10.1002/est2.70233
Alberto Boretti, Bimal Banik
{"title":"A Narrative Review of Four-Membered Heterocycles in Next-Generation Energy Conversion and Storage","authors":"Alberto Boretti, Bimal Banik","doi":"10.1002/est2.70233","DOIUrl":"https://doi.org/10.1002/est2.70233","url":null,"abstract":"<div>\u0000 \u0000 <p>This narrative review critically examines the emerging and potential applications of four-membered heterocyclic compounds, specifically azetidines, oxetanes, thietanes, and phosphetanes, in the rapidly evolving field of energy conversion and storage technologies. We provide a focused analysis of their unique structural features, inherent ring strain, electronic properties, and functional versatility that make them intriguing candidates for advanced energy materials. The discussion highlights key research questions and the methodologies being employed to address them. Oxetanes have demonstrated notable success in organic photovoltaics (OPVs), where their incorporation, often via cross-linking strategies, has led to documented enhancements in light absorption, charge transport, morphological stability, and overall device longevity, contributing to improved power conversion efficiencies. In contrast, the exploration of thietanes and phosphetanes in battery technologies, particularly for stabilizing electrolytes in lithium–sulfur (Li–S) batteries or as components in solid-state electrolytes, remains largely developmental but holds significant promise for improving ionic conductivity, interfacial stability, and cycle life. Similarly, azetidines are considered potential candidates for proton exchange membranes (PEMs) in fuel cells, potentially offering enhanced proton conductivity and thermal stability, although experimental validation is less advanced. This narrative review synthesizes current knowledge, underscores the critical research gaps, particularly the need for more experimental validation for battery and fuel cell applications, and discusses functionalization strategies and computational modeling efforts aimed at optimizing performance. By comparing the distinct roles and potentials of these heterocycles across different energy systems and outlining future research directions, this work aims to provide a valuable roadmap for unlocking the full potential of strained four-membered rings in next-generation energy technologies, highlighting the novelty of consolidating this specific chemical class within the broad energy landscape.</p>\u0000 </div>","PeriodicalId":11765,"journal":{"name":"Energy Storage","volume":"7 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144740169","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Energy StoragePub Date : 2025-07-28DOI: 10.1002/est2.70241
Youness Bannour, Yassine El Alami, Rehena Nasrin, Noureddine El Moussaoui, Baghaz Elhadi, Ahmed Faiz
{"title":"Numerical Optimization of Fin Configurations in Phase Change Material Systems for Improving Solar Panel Cooling and Electrical Efficiency","authors":"Youness Bannour, Yassine El Alami, Rehena Nasrin, Noureddine El Moussaoui, Baghaz Elhadi, Ahmed Faiz","doi":"10.1002/est2.70241","DOIUrl":"https://doi.org/10.1002/est2.70241","url":null,"abstract":"<div>\u0000 \u0000 <p>Enhancing the photovoltaic (PV) panels' thermal-electrical performance by incorporating phase change material (PCM) with aluminum fins into the design was the main goal of this article. This was achieved by conducting a two-dimensional numerical enthalpy–porosity technique using ANSYS Fluent 17.2 for the PCM's melting simulation. Nine total configurations were tested, varying fin density (7, 14, and 28 fins) and fin length (short, medium, and long). The numerical results were confidently validated against those reported in the literature, confirming a strong agreement. Rising fin number per unit area allowed for more innovative ways to spread heat, which improved the electrical performance. The configuration with the most fins per area and the most extended fins (Configuration I) showed an improved electrical performance of 5.8% compared to the configuration with the fewest fins per area and the shortest fins (Configuration D). There was an increase in the PCM melt fraction of 18.4% between the configuration with the least fins per area and the most fins per area. Once beyond the medium-length fin, increasing fin length provided marginally better performance improvements (~1.8%). In contrast to previous studies that have examined either fin number or fin length, this study has explored both variables simultaneously in a systematic manner to determine which variable is the more dominant parameter impacting PV-PCM performance. According to this study, fin density was found to be a more important variable than fin length, and Configuration I was determined to be the thermal and electrical optimum for a PV-PCM geometry, given the initial conditions of this study.</p>\u0000 </div>","PeriodicalId":11765,"journal":{"name":"Energy Storage","volume":"7 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144716972","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Energy StoragePub Date : 2025-07-24DOI: 10.1002/est2.70238
Naresh Kumar Goud Ranga, Piyush Verma, S. K. Gugulothu, P. Gandhi
{"title":"Thermal Performance Optimization of PCM Systems Using Graphene Nanoparticles and Advanced Fin Geometries Under Variable Heat Input Conditions","authors":"Naresh Kumar Goud Ranga, Piyush Verma, S. K. Gugulothu, P. Gandhi","doi":"10.1002/est2.70238","DOIUrl":"https://doi.org/10.1002/est2.70238","url":null,"abstract":"<div>\u0000 \u0000 <p>Phase change material (PCM)-based thermal energy storage systems offer high energy density but are often limited by low thermal conductivity, leading to inefficient heat transfer and extended melting times. This study presents a hybrid thermal enhancement strategy combining 10% graphene nanoparticle (GNP)-doped PCM with advanced fin geometries in a fixed 5000 mm<sup>2</sup> rectangular enclosure, subjected to both lateral and vertical heat flux inputs. Using a validated enthalpy-porosity numerical model, four fin configurations plain— wall, square, curved, and tree-shaped were— investigated to evaluate melting time, thermal uniformity, and enthalpy gain. The inclusion of 10% GNPs increased the effective thermal conductivity from 0.15 to 0.45 W/m·K, which accelerated the melting process and improved energy storage capacity. Among all configurations, the square fin combined with GNP-PCM demonstrated the highest thermal efficiency, reducing the melting time to 4900 s (a 34.7% decrease compared to the baseline) and achieving an enthalpy gain of 7.2 × 10<sup>5</sup> J, representing a 36% increase. The square fins facilitated strong convective loops and uniform thermal gradients, while GNPs enhanced conductive heat transfer throughout the domain. Furthermore, simulations revealed that vertical heat input, while often neglected, significantly impacts system performance causing—up to a 32% delay in melting and a 28% reduction in energy storage. These findings underscore the importance of directional heating and hybrid enhancement techniques. The results provide critical insights for designing high-performance thermal management systems in renewable energy, electronic cooling, and electric vehicle battery applications.</p>\u0000 </div>","PeriodicalId":11765,"journal":{"name":"Energy Storage","volume":"7 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144705349","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Energy StoragePub Date : 2025-07-24DOI: 10.1002/est2.70235
P. K. Remya, M. S. Manju
{"title":"Investigation on the Synthesis, Characterization and Performance Analysis of a Hybrid Shape Stabilized Phase Change Material for Enhanced Thermal Energy Storage","authors":"P. K. Remya, M. S. Manju","doi":"10.1002/est2.70235","DOIUrl":"https://doi.org/10.1002/est2.70235","url":null,"abstract":"<div>\u0000 \u0000 <p>Phase change materials (PCMs) are used for effective thermal management in electronic devices. This study introduces a hybrid shape-stabilized phase change material (SSPCM) that combines n-eicosane as the PCM with a porous graphene/MXene foam matrix, encapsulated in a thermally enhanced epoxy resin. This composite demonstrates excellent thermal conductivity, structural stability, and minimal leakage. Characterization was conducted using scanning electron microscopy, x-ray diffraction, Fourier-transform infrared spectroscopy, and Raman spectroscopy, while differential scanning calorimetry was used to assess thermal behaviors. The optimized hybrid SSPCM, comprised of a graphene sponge with 40% n-eicosane, achieved remarkable properties with an enthalpy of fusion of 241 J/g and a thermal conductivity of 0.746 W/mK, demonstrating minimal leakage and high thermal stability throughout repeated test cycles. The implementation of this novel SSPCM resulted in an 8°C reduction in temperature compared to an electronic heating scenario without PCM on an aluminum (Al) surface.</p>\u0000 </div>","PeriodicalId":11765,"journal":{"name":"Energy Storage","volume":"7 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144705348","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Energy StoragePub Date : 2025-07-22DOI: 10.1002/est2.70225
Sruthi Thulaseedharan Jayasree, Afsal S. Shajahan, Nandakumar Kalarikkal, Brahmananda Chakraborty
{"title":"Unveiling Calcium-Decorated Psi-Graphene as a High-Capacity Hydrogen Storage Material: A First-Principles Investigation","authors":"Sruthi Thulaseedharan Jayasree, Afsal S. Shajahan, Nandakumar Kalarikkal, Brahmananda Chakraborty","doi":"10.1002/est2.70225","DOIUrl":"https://doi.org/10.1002/est2.70225","url":null,"abstract":"<p>Our work investigates the potential of Ca-decorated Psi-Graphene for efficient hydrogen storage using first-principles electronic structure calculations and ab initio molecular dynamics simulations. The system exhibits an exceptional storage capacity of 13.44 wt% by adsorbing up to 82 H<sub>2</sub> molecules in a fully Ca loaded Psi-Graphene unit cell, significantly exceeding the Department of Energy (DOE) target. The last four hydrogen molecules of each single Ca atom have low binding energies under GGA approximation due to the only presence of Vander Waals interactions. The uniform binding energy of ~0.232 eV (under the GGA approximation) surpasses other Ca-decorated materials, attributed to H<sub>2</sub> polarization, hybridization of Ca 3d empty orbitals with H<sub>2</sub> σ orbitals, and the non-symmetric nature of Psi-Graphene. Additionally, strong Ca-substrate binding (~1.95 eV/atom) ensures system stability, as confirmed by density of states (DOS), projected density of states (PDOS), and Bader charge analysis. We have also performed Nudged Elastic Band (NEB) analysis to confirm that our system is not prone to metal clustering. The non-magnetic nature of isolated Ca and Psi-Graphene maintains a zero magnetic moment throughout the adsorption process. Ab initio molecular dynamics simulations further validate the thermal stability of the system up to 500 K. Using Van't Hoff equation, the desorption temperature falls within the range of 334.16–364.79 K between 5 and 12 bar pressure. These findings establish that Ca-decorated Psi-Graphene is a highly promising candidate for hydrogen storage applications.</p>","PeriodicalId":11765,"journal":{"name":"Energy Storage","volume":"7 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/est2.70225","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144681019","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}