Process Safety and Environmental Protection最新文献

{"title":"Enhancing Escherichia coli removal mechanism using quaternary phosphine group–modified chitosan flocculant","authors":"Gaotian Li ,&nbsp;Panpan Li ,&nbsp;Jianguo Zhang ,&nbsp;Chi Zhao ,&nbsp;Yirui Lan ,&nbsp;Shuang Zhao","doi":"10.1016/j.psep.2025.107963","DOIUrl":"10.1016/j.psep.2025.107963","url":null,"abstract":"<div><div>To overcome the low removal efficiency of common flocculants for bacterial pollutants, herein, a series of quaternary phosphine groups (QPGs)–modified chitosan (CTS)-based flocculants (CTS-P) was proposed. The removal efficiency of CTS-P for <em>Escherichia coli</em> (<em>E. coli</em>) and other coexisted pollutants was evaluated. The binding mode and interaction mechanism between CTS-P and <em>E. coli</em> were elucidated using theoretical calculations. Results showed that flocculation performance of CTS-P was the most efficient in near-neutral water (pH = 6–8). The removal efficiencies of CTS-P (10 mg/L) for humic acid and <em>E. coli</em> is 71 % and 1.82 1og, respectively, and the removal process was dominated by charge neutralization and adsorption bridging effects. The QPGs increased the charge density of the coagulation system and promoted the formation of large particle flocs. During the collision and growth processes of flocs, <em>E. coli</em> was quickly flocculated onto their surface and encapsulated within them. The binding of the QPGs to the cell membrane leads to <em>E. coli</em> cell death and structural rupture. Theoretical calculations show that the interfacial interaction energy of CTS-P for capturing <em>E. coli</em> is dominated by intermolecular interaction energy and polar interaction energy. The CTS-P flocculant proposed in this study provides a new pharmaceutical product and a theoretical basis for removing bacterial pollutants from drinking water sources.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107963"},"PeriodicalIF":7.8,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221892","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Efficient activation of sulfite by Zn/Mn co-doped γ-Fe2O3 for Iohexol degradation: The combined effects of oxygen vacancies and metal redox cycles","authors":"Dongan Huang ,&nbsp;Zhongmin Fang ,&nbsp;Xianfa Zhang ,&nbsp;Senpeng Lv ,&nbsp;Xiaodan Zhao ,&nbsp;Bihong Lv ,&nbsp;Zuoming Zhou ,&nbsp;Guohua Jing","doi":"10.1016/j.psep.2025.107965","DOIUrl":"10.1016/j.psep.2025.107965","url":null,"abstract":"<div><div>Sulfite-activated advanced oxidation processes (AOPs) represent a cost-effective approach for organic pollutant degradation. In this study, the Zn/Mn co-doped γ-Fe₂O₃ catalyst (Zn/Mn-γ-Fe₂O₃) is developed through synergistic modulation of oxygen vacancies (Vo) by Mn(II) and Zn(II), in order to efficiently activate sulfite for the degradation of iohexol (IOX). The Zn doping ratio of 0.05 is found to be optimal for achieving enhanced IOX degradation efficiency. In the combination system of Zn/Mn-γ-Fe₂O₃ and sulfite system, the removal of IOX increases with higher Vo concentrations, where SO₄^•− serves as the dominant reactive species and HO^• plays a supporting role. The Vo-rich surface endows Zn/Mn-γ-Fe₂O₃ with lower electrochemical impedance and enhanced electron transfer efficiency. According to the theoretical calculations, Vo can strengthen electron transfer and increase the adsorption capability between catalyst and sulfite via the synergistic Fe-Mn interaction accelerating Fe(II)/Fe(III) redox cycling through Mn doping. Valence state analysis confirms that dual redox cycles of Fe and Mn collectively promotes sulfite auto-oxidation and radical generation. Notably, the good performance in diverse real water matrices demonstrates the significant practical potential of the Zn/Mn-γ-Fe₂O₃/sulfite system within sulfite-based AOP systems.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107965"},"PeriodicalIF":7.8,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221893","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Explainable Causal Graph‐based Method for Diagnosis and Root Cause Analysis in Process Systems","authors":"Shuaihang Ji ,&nbsp;Jinjiang Wang ,&nbsp;Zheng Wang ,&nbsp;Fengli Zhang","doi":"10.1016/j.psep.2025.107953","DOIUrl":"10.1016/j.psep.2025.107953","url":null,"abstract":"<div><div>The growing adoption of automation and intelligent maintenance has intensified the complexity of industrial process systems, characterized by high-dimensional nonlinear dynamics and tightly coupled multivariate interactions. This evolution exacerbates cross-level fault propagation patterns, necessitating precise anomaly pathway identification and root cause diagnosis for improving operational safety and reliability. This study proposes an interpretable root cause tracing framework for process systems based on causal graphs. A single-variable equivalent intervention evaluation model is developed to effectively screen critical fault indicators and implement extended convergent cross mapping for causal relationship extraction and abnormal causal graph modelling. In addition, redundancy detection and pruning strategies are designed to comprehensively reconstruct anomaly propagation pathways. Finally, the discriminant criteria of root cause variables are constructed through anomaly triggering and propagation analysis. A root cause variable traceability algorithm is proposed to improve diagnostic accuracy and mechanistic interpretability. Validated through the Tennessee Eastman process, the proposed method demonstrates superior performance in root cause identification and propagation path recognition within tightly coupled systems compared to conventional traceability methodologies.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107953"},"PeriodicalIF":7.8,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145227428","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Research on hydrogen explosion characteristics and risk analysis in a marine engine room","authors":"Jie Liu ,&nbsp;Yingchun Xie ,&nbsp;Jin Qin ,&nbsp;Zhen Xu ,&nbsp;Jinchi Zhu ,&nbsp;Hao Wang ,&nbsp;Xiaoshan Li ,&nbsp;Xu Liu","doi":"10.1016/j.psep.2025.107946","DOIUrl":"10.1016/j.psep.2025.107946","url":null,"abstract":"<div><div>As fires and explosions have become the second leading cause of accidents endangering ships in the past decade, this paper explores the effects of ignition position, equivalence ratio, hydrogen cloud volume, equipment layout on the evolution mechanism of hydrogen explosion overpressure, velocity, and temperature in a marine engine room. Quantitative analysis of the overpressure damage level and the high temperature range, calculating the explosion intensity with the TNO multi-energy method, and summarizing some explosion-proof measures. The results indicate that the maximum overpressure in the upper and lower layer is 390 kPa and 345 kPa. In areas with dense equipment, shock waves reflect multiple paths and the wavefront is broken, but the overpressure retention zone easy form local high pressure. When the equivalence ratio is 1.0 and 1.2, overpressure can cause total destruction to numerous equipment. The larger the hydrogen cloud volume detonated, the higher the explosive energy and damage level. When the hydrogen cloud volume increases from 1 m³ to 18 m³, the explosive intensity rises from level 6 to level 8. The research results can provide data support for quantitative analysis and safety assessment of explosion risk scenarios in large confined spaces using hydrogen energy such as engine rooms.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107946"},"PeriodicalIF":7.8,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221804","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hybrid process of partial nitritation/anammox, solid-phase denitrification, and induced calcium phosphate crystallization for nitrogen removal and phosphorus recovery from high-strength sewage sludge drying wastewater","authors":"Cangyuan Dong ,&nbsp;Sifan Wang ,&nbsp;Linyan Ji ,&nbsp;Xintao Sun ,&nbsp;Yaru Liu ,&nbsp;Yihui Yu ,&nbsp;Feiyue Qian","doi":"10.1016/j.psep.2025.107957","DOIUrl":"10.1016/j.psep.2025.107957","url":null,"abstract":"<div><div>To achieve efficient nitrogen removal and phosphorus recovery from high-strength sewage sludge drying wastewater, a hybrid process integrating partial nitritation/anammox (PN/A), solid-phase denitrification (SPD), and induced calcium phosphate (Ca-P) crystallization was developed in this study. Through anaerobic pretreatment and a stepwise increase in the influent proportion of real wastewater, the PN/A-SPD systems achieved a total inorganic nitrogen removal efficiency of 93.40 ± 3.76 %. Metagenomic sequencing analysis indicated that ammonium-oxidizing bacteria (<em>Nitrosomonas</em>, relative abundance of 14.60 %) and anammox bacteria (primarily <em>Candidatus</em> Kuenenia, 8.77 %) were the dominant taxa involved in the tricarboxylic acid cycle and nitrogen metabolic pathways within the PN/A granules. In contrast, hydrolytic bacteria and denitrifiers, such as <em>Anaerolinea</em>, <em>Rhodocyclaceae</em>, <em>Thauera</em>, primarily contributed to the hydrolysis of solid carbon sources and heterotrophic denitrification within SPD biofilms. Furthermore, a phosphorus recovery efficiency of 94.47 ± 0.78 % was attained through induced Ca-P crystallization in a cement-based materials (CMs) packed column, where CMs served as phosphate adsorbents and seed nuclei. Needle-like hydroxyapatite and amorphous calcium phosphate were obtained from the surface of the CM particles. Compared to conventional activated sludge methods, the hybrid process demonstrated significantly lower energy and chemical consumption, lower carbon emission intensity, and reduced operational costs. These findings elucidate the integration mechanism among various functional units and provide feasible low-carbon strategies for treating nutrient-rich wastewater.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107957"},"PeriodicalIF":7.8,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221891","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Removal of Cd2+ and Pb2+ heavy metal ions from aqueous water using starch acrylate and octa-armed (3-thiolpropyl) cubic silsesquioxane hydrogel","authors":"Ahmed Makki Sadaa Almohammed,&nbsp;Negar Etminani-Esfahani,&nbsp;Abbas Rahmati","doi":"10.1016/j.psep.2025.107954","DOIUrl":"10.1016/j.psep.2025.107954","url":null,"abstract":"<div><div>One of the most serious problems concerning the environment of our planet is water pollution caused by toxic metal ions. Adsorption is the leading method of treatment. Environmentally friendly hydrogels were formed from starch acrylate and octa-armed (3-thiolpropyl) cubic silsesquioxane as a cross-linker, containing a thiol functional group. The properties of starch acrylate and octa-armed (3-thiolpropyl) cubic silsesquioxane ((StA)_x-OTCSS) hydrogel were characterized by FTIR, FESEM, EDX, and TGA techniques. All effective factors on the adsorption capacity of StA-OTCSS hydrogel at Pb²⁺ and Cd²⁺ absorption were considered. The maximum adsorption capacities for these ions were 381.30 and 366.80 mg/g, respectively, at an initial concentration of 200 ppm. Moreover, experiments showed that under optimal conditions, StA-OTCSS hydrogel absorbed lead and cadmium within 60 min. The Langmuir isotherm for the adsorption of each metal by hydrogel was observed, and the pseudo-first-order (PFO) of the kinetic model best fitted the experimental data. Thermodynamic studies indicate that metal adsorptions are in an endothermic and spontaneous mode. Further, the performance of the prepared hydrogel was unaltered by the presence of other ions. Therefore, the prepared hydrogel can extract toxic metals from the aqueous media.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107954"},"PeriodicalIF":7.8,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergistic effects in dust explosion characteristics of coal and biomass mixtures","authors":"Lingkai Xu ,&nbsp;Yuchen Zhu ,&nbsp;Zhen Wang ,&nbsp;Dongyang Qiu ,&nbsp;Lijuan Liu ,&nbsp;Xianfeng Chen ,&nbsp;Chuyuan Huang","doi":"10.1016/j.psep.2025.107945","DOIUrl":"10.1016/j.psep.2025.107945","url":null,"abstract":"<div><div>The explosion of coal powder and biomass mixed dust poses a potential threat to the application of biomass energy. To study the explosion mechanism of mixed dust, this paper systematically investigates the changes in explosion flame characteristics and explosion parameters by varying the mixing ratio of the two types of dust under fixed dust concentration conditions. Experiments measured key parameters such as flame propagation velocity, flame temperature, and maximum explosion pressure under various mixing ratios. Combined with X-ray Photoelectron Spectroscopy(XPS) and Thermogravimetry–Mass Spectrometry(TG-MS) techniques, the composition and pyrolysis characteristics of the raw materials were analyzed to gain a deeper understanding of the explosion reaction mechanism. The results indicate that coal-biomass mixed dust exhibits significant synergistic effects during the explosion. As the biomass blending ratio changes, the explosion intensity and flame characteristics exhibit obvious nonlinear responses. Specifically, the explosion pressure and flame temperature first increase and then decrease with increasing biomass ratio, indicating the existence of a critical most explosive mixing ratio. Furthermore, XPS analysis of the post-explosion products revealed significant migration and functional group restructuring of elements such as carbon, hydrogen, and oxygen. This study provides the theoretical basis for understanding the explosion behavior and intrinsic safety control of coal-biomass mixed dust systems.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107945"},"PeriodicalIF":7.8,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221934","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A comprehensive review of synthetic polymers stress on sludge anaerobic digestion resource and value: Current status, mechanisms, and future potential","authors":"Lipeng Wu ,&nbsp;Zhengpeng Chen ,&nbsp;Lixin Wei ,&nbsp;Jiahao Chen ,&nbsp;Yanchao He ,&nbsp;Bocai Liang ,&nbsp;Shenglong Chen ,&nbsp;Yuxiang Lu ,&nbsp;Chengyuan Su","doi":"10.1016/j.psep.2025.107948","DOIUrl":"10.1016/j.psep.2025.107948","url":null,"abstract":"<div><div>The presence of synthetic polymers, including water-soluble polymers (WSPs) and microplastics (MPs), presents a challenge to the operational stability and efficiency of sludge anaerobic digestion (AD). This review summarized a decade of scientific literature to elucidate the impact of synthetic polymers on the resource utilization and high-value utilization of sludge AD. It was demonstrated that while synthetic polymers at low concentrations could enhance AD, for instance by promoting sludge granulation, higher concentrations or their toxic leachates consistently impaired the AD process. This impairment manifested as the inhibition of key enzymatic activities, disruption of microbial communities, and reduced yields of valuable products such as methane and hydrogen. A detailed analysis of the underlying mechanisms reviewed that inhibition proceeds via multiple pathways, chiefly the leaching of toxic plasticisers, the induction of reactive oxygen species, and the adverse physicochemical alteration of extracellular polymeric substances, which were vital for microbial aggregation and electron transfer. The review further provided an assessment of diverse mitigation strategies, including thermal hydrolysis, conductive material amendment, and bioelectrochemical systems. The work highlighted that the further effects should clarify the interaction mechanism between synthetic polymers and microbial communities at the molecular level through theoretical methods such as density functional theory and molecular dynamics simulation, and develop new additives or pretreatment technologies to enhance the efficiency and value gained through anaerobic digestion.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107948"},"PeriodicalIF":7.8,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221908","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploration of the effect of pressure on the performance of different extractive distillation processes for separating azeotropic mixtures with high concentration composition based on multi-objective optimization","authors":"Hui Wang,&nbsp;Shuang Yang,&nbsp;Jinlong Li,&nbsp;Qian Yang,&nbsp;Ruimin Zhang,&nbsp;Yuchen Zhao,&nbsp;Tan Dai,&nbsp;Qing Ye","doi":"10.1016/j.psep.2025.107951","DOIUrl":"10.1016/j.psep.2025.107951","url":null,"abstract":"<div><div>In recent years, it is of growing interest to recovery of highly concentrated constituents from wastewater. This paper presents three extractive distillation configurations for separating the Isopropanol (IPA)/Methyl Ethyl Ketone (MEK)/Cyclohexane (CYH) ternary azeotropic mixture with a composition of 10 mol% MEK, 80 mol% IPA and 10 mol% CYH: conventional three-column extractive distillation configuration (TCD), four-column extractive distillation configuration incorporating a pre-concentration column (FCPC), and innovative three-column extractive distillation configuration with an integrated distillation column (TCD-ID). In the FCPC configuration, IPA is more easily separated at lower pressures in the pre-concentration column (PC); when dimethyl sulfoxide (DMSO) is used as the entrainer, the higher the operating pressure in the extractive distillation column (C2) for separating IPA/MEK azeotrope, the lower the amount of entrainer used. Subsequently, there are two cases of the TCD-ID configuration: one is the TCD-ID configuration where the operating pressure of the integrated distillation column is low pressure (TCD-ID-LP) and the other is the TCD-ID configuration where pressure of the integrated distillation column is 1 atm (TCD-ID-AP). The optimization results showed that in comparison with the FCPC configuration, the TCD-ID-LP configuration exhibits increases of 23.10 % in TAC, 10.01 % in CO₂ emissions, 0.1 % entropy generation. Similarly, the TCD-ID-AP configuration exhibits increases of 22.03 % in TAC, 21.54 % in CO₂ emissions, and 22.50 % in entropy generation. Subsequently, the FCPC process is enhanced with heat pump and heat integration technologies to further achieve energy savings. The results showed that the FCPC-HP configuration decreased TAC by 25.10 %, CO₂ emission by 65.25 %, and entropy production by 37.17 % compared with the FCPC configuration. Comparative analysis reveals that the TCD-ID configurations demonstrate no significant advantages over the FCPC configuration for separating the 0.1MEK/0.8IPA/0.1CYH ternary system. Both thermodynamic and economic evaluations identify the FCPC-HP configuration as the optimal solution, offering superior performance in terms of energy efficiency and cost-effectiveness.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107951"},"PeriodicalIF":7.8,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221802","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study on hydrogen storage properties of Ca atom modified γ-graphyne","authors":"Jun-wei Liu ,&nbsp;Jia-cheng Li ,&nbsp;Cai-he Fan ,&nbsp;Ling Ou ,&nbsp;Ying-zhe Zhang","doi":"10.1016/j.psep.2025.107087","DOIUrl":"10.1016/j.psep.2025.107087","url":null,"abstract":"<div><div>Hydrogen has emerged as an ideal energy source for addressing energy shortages and environmental pollution, owing to its abundant reserves, non - toxicity, and pollution - free nature. While hydrogen production is relatively straightforward, its storage remains a significant challenge. Thus, safe and efficient hydrogen storage is of utmost importance. Compared with other hydrogen storage methods, graphyne is a highly promising and safe hydrogen storage material. In this study, first - principles calculations based on density functional theory were employed to investigate the hydrogen storage performance of Ca - atom - modified graphyne and determine the optimal adsorption site of Ca atoms on graphyne through metal modification. The objective was to maximize the hydrogen storage capacity of Ca - modified graphyne. The key findings are as follows: The optimal adsorption site for a single Ca atom on graphyne is the T₁ site. For two Ca atoms, the most favorable adsorption mode is at two T₁ sites on the same side of graphyne. The 4Ca - GY system can stably adsorb up to 20 hydrogen molecules. The average adsorption energy of each hydrogen molecule is −0.133 eV, and the hydrogen storage mass ratio reaches 8.20 wt%, which far exceeds the 6.5 wt% specified by the DOE. Therefore, it can be regarded as an ideal hydrogen storage material.</div></div>","PeriodicalId":20743,"journal":{"name":"Process Safety and Environmental Protection","volume":"203 ","pages":"Article 107087"},"PeriodicalIF":7.8,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145182890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}