International Journal of Hydrogen Energy最新文献

英文中文

Atomistic simulations for electronic structure, mechanical stability and optical responses of sodium-based NaAH3 (A= Sc, Ti and V) metal hydride perovskites for hydrogen storage applications

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2025-04-19 DOI: 10.1016/j.ijhydene.2025.04.258

Mubashar Ali , Muhammad Raheel , Zunaira Bibi , Maher Ali Rusho , Dilbar Khan , Waleed Al-Azzawi , Razan A. Alshgari

Hydrogen storage serves a vital role in the advancement of hydrogen-based energy production for commercial use. Solid-state hydrogen storage has garnered significant interest and requires thorough investigation. This study involved the first-principles investigations to explore the phase stability, optoelectronic responses and hydrogen storage potential of Na-based metal perovskites NaAH₃ (A = Sc, Ti, V). The main scope of this study is to evaluate the possible applicability of metal perovskites NaAH₃ (A = Sc, Ti, V) hydrides for solid-state hydrogen storage. Initially, we assess the structural stability of NaAH₃ metal hydrides through calculations of formation enthalpies and phonon dispersion curves. The mechanical stability is assessed through elastic stiffness constants, indicating that NaAH₃ metal hydrides exhibit mechanical stability by satisfying the Born stability criteria. Calculations of the electronic band structure reveal that all NaAH₃ hydrides exhibit metallic properties. Further, we also investigated the optical responses of NaAH₃ hydrides in detail. The gravimetric hydrogen storage capacities of NaScH₃, NaTiH_3, and NaVH₃ hydrides are 4.09, 3.93, and 3.78 wt%, respectively. Furthermore, we have estimated the volumetric hydrogen storage capacities (C_V) for all NaAH₃ (A = Sc, Ti, V) metal perovskite hydrides. The obtained C_V values for NaAH₃ (A = Sc, Ti, V) are 78.99, 95.19, and 110.37

g H_{2} l^{- 1}

, respectively, meeting the US-DOE target established for 2025. In short, this study suggests that Na-based perovskite hydrides could serve as effective solid-state hydrogen storage materials.

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引用次数: 0

Enhancement in electrocatalytic efficiency of hydrothermally synthesized SnAl2S4/ZnO approaching OER performance 提高水热合成 SnAl2S4/ZnO 的电催化效率，使其接近 OER 性能

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2025-04-19 DOI: 10.1016/j.ijhydene.2025.04.065

Zarghuna Firdous , Sarah A. Alsalhi , Abhinav Kumar , Subhash Chandra , Jayanti Makasana , Suhas Ballal , R.S.K. Sharma , Piyus Kumar Pathak , Rahul Raj Chaudhary , V.L. Mishra

Developing valuable and reliable electrocatalysts is essential for the oxygen evolution reaction (OER) to substitute noble electrocatalysts. In this work, we explore the preparation of the SnAl₂S₄/ZnO composite via a hydrothermal process and investigate its electrocatalytic performance for OER. The interaction between SnAl₂S₄ and ZnO plays a key role in enhancing charge transfer, catalytic activity and structural stability. Moreover, electrocatalytic activity of SnAl₂S₄/ZnO composite was assessed employing nickel foam (NF) as substrate to analyze its electrolysis behavior. The electrocatalytic assessment demonstrated a remarkable overpotential of 215 mV at current density of 10 mA/cm², accompanied by lower Tafel value of 38 mV/dec, signifying advantageous OER kinetics. Electrochemical impedance spectroscopy (EIS) indicating effective charge transfer at the contact between the electrode and electrolyte. Moreover, composite material demonstrated a considerable electrochemically active surface area (ECSA = 700 cm²), markedly exceeding that of pristine materials. Long-term stability was evaluated by chronoamperometry analysis, revealing persistent catalytic activity for 50 h. The combination of these materials offers promising electrochemical properties, making it a potential candidate for future energy conversion applications.

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引用次数: 0

In situ preparation of MoS2/Sv-ZnIn2S4/ZnS composites with directional charge transfer pathway and boosted photocatalytic hydrogen evolution activity 原位制备具有定向电荷转移途径的 MoS2/Sv-ZnIn2S4/ZnS 复合材料，提高光催化氢气进化活性

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2025-04-19 DOI: 10.1016/j.ijhydene.2025.04.251

Aihua Yan , Tongyang Zhang , Fei Huang , Quande Wang , Shijian Lu , Wenxue Zhao , Ye Gao , Zigao Su , Huaqi Yuan

Multiplex modification is considered as one of attractive methods to achieve highly-efficient photocatalytic water splitting into hydrogen evolution performance. Herein, MoS₂/S_v-ZnIn₂S₄/ZnS (MS/S_v-ZIS/ZS) composites were constructed by a facile in-situ engineering technique. The sulfur vacancy, Ohmic-type contact and I-type heterojunction were systematically integrated into the composites. The unique structure could not only facilitate a directional charge transfer and accelerate the charge extraction, but also enhance the charge utilization and improve the hydrogen reduction reaction dynamics. As a result, the composites exhibited a promoted hydrogen evolution rate of 9.5 mmol g⁻¹ h⁻¹, which was about 3.8 times higher than that of pure ZIS. This work may extend the in-situ preparation strategy and motivate the intensive investigation of high-efficiency ZIS-based photocatalysts.

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引用次数: 0

Conductive MOF/defect titanium dioxide S-scheme heterojunction with enhanced charge transfer for efficient photocatalytic hydrogen generation

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2025-04-19 DOI: 10.1016/j.ijhydene.2025.04.032

Xiaomeng Guo , Zhiyuan Zhang , Kunting Li , Yilian Liu , Xinwei Zhang , Lei Xu , Baiyan Li

Developing of advanced heterojunction photocatalysts with high electron-hole separation efficiency and matching band locations is critical for photocatalytic hydrogen production. Herein, a novel S-scheme heterojunction Ni₃(HITP)₂/Ti_1-xO₂ combined titanium vacancy titanium dioxide (Ti_1-xO₂) with 2D conductive MOF Ni₃(HITP)₂ can address this challenge. Ti_1-xO₂, whose band gap value is 0.35 eV smaller than that of TiO₂, introduces shallow acceptor levels to make the material appear as a P-type semiconductor. SPV tests, in-situ XPS, active species capture experiments, and band structure characterization proved the existence of S-scheme heterojunction, which greatly promoted the compound of ineffective photoexcited carriers. The H₂ generation rate of 4 wt% Ni₃(HITP)₂/Ti_1-xO₂-2 under solar light is 3.52 mmol/h/g, which is 8.2 times and 2.5 times of TiO₂ and Ti_1-xO₂. This study offers a consult for the devise of conductive MOF-based S-scheme heterojunction photocatalyst for H₂ production.

{"title":"Conductive MOF/defect titanium dioxide S-scheme heterojunction with enhanced charge transfer for efficient photocatalytic hydrogen generation","authors":"Xiaomeng Guo , Zhiyuan Zhang , Kunting Li , Yilian Liu , Xinwei Zhang , Lei Xu , Baiyan Li","doi":"10.1016/j.ijhydene.2025.04.032","DOIUrl":"10.1016/j.ijhydene.2025.04.032","url":null,"abstract":"<div><div>Developing of advanced heterojunction photocatalysts with high electron-hole separation efficiency and matching band locations is critical for photocatalytic hydrogen production. Herein, a novel S-scheme heterojunction Ni<sub>3</sub>(HITP)<sub>2</sub>/Ti<sub>1-x</sub>O<sub>2</sub> combined titanium vacancy titanium dioxide (Ti<sub>1-x</sub>O<sub>2</sub>) with 2D conductive MOF Ni<sub>3</sub>(HITP)<sub>2</sub> can address this challenge. Ti<sub>1-x</sub>O<sub>2</sub>, whose band gap value is 0.35 eV smaller than that of TiO<sub>2</sub>, introduces shallow acceptor levels to make the material appear as a P-type semiconductor. SPV tests, in-situ XPS, active species capture experiments, and band structure characterization proved the existence of S-scheme heterojunction, which greatly promoted the compound of ineffective photoexcited carriers. The H<sub>2</sub> generation rate of 4 wt% Ni<sub>3</sub>(HITP)<sub>2</sub>/Ti<sub>1-x</sub>O<sub>2</sub>-2 under solar light is 3.52 mmol/h/g, which is 8.2 times and 2.5 times of TiO<sub>2</sub> and Ti<sub>1-x</sub>O<sub>2</sub>. This study offers a consult for the devise of conductive MOF-based S-scheme heterojunction photocatalyst for H<sub>2</sub> production.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"128 ","pages":"Pages 665-673"},"PeriodicalIF":8.1,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143847722","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Electrodeposited barnacle-like phosphorized nickel–copper porous catalysts for oxygen evolution reaction

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2025-04-19 DOI: 10.1016/j.ijhydene.2025.04.266

Hsueh-Yu Chen , Guan-Cheng Chen , Hsin-Chih Huang , Chen-Hao Wang

This work demonstrates the porous barnacle-like structure of NiCuP, which is co-electrodeposited on the nickel foam (NiCu/Ni foam) and does the phosphorization in a short time. Only the structure's surface can find phosphorus, which remains the conductivity of the nickel-copper and the porous structure (NiCuP-200/Ni foam). The catalysts show the overpotential of 250 mV for oxygen evolution reaction (OER) at the current density of 10 mA cm⁻². The cell using the NiCuP-200/Ni foam as the anode for the water electrolysis shows a highly consistent current density of about 180 mA cm⁻² at the cell potential of 1.8 V during 100 h operation. The phosphorization on the catalysts' surface helps the OER's activity. NiCuP-200/Ni foam remains porous after phosphorization, showing a high electrochemical surface area and low electrotransfer resistance.

引用次数: 0

Continuous (hydro-)dechlorination of aromatic chloride compounds in benzyltoluene

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2025-04-19 DOI: 10.1016/j.ijhydene.2025.04.116

K. Mitländer , J. Henseler , F. Rullo , P. Nathrath , M. Geißelbrecht , P. Wasserscheid , P. Schühle

Benzyltoluene is an attractive liquid organic hydrogen carrier (LOHC) compound but needs to be purified after its technical synthesis to remove chloride impurities that would harm the Pt-based hydrogenation and dehydrogenation catalysts used for the reversible LOHC loading and unloading with hydrogen. For this purpose the dechlorination of chlorobenzyltoluene in a benzyltoluene matrix was studied in a continuously operated trickle bed reactor using a commercially available nickel catalyst. The results indicate that the removal of chlorobenzyltoluene is mainly adsorption based. Rapid aging experiments with purposely added chloroaromatic compounds (chlorobenzene and chloronaphthalene) in quantities of up to 9000 ppm suggest that high chloroaromatic loadings lead to reduced dechlorination activity due to a rapid blocking of active sites. The dechlorination capacity per gram of the used catalyst material was determined to be in the range of 2 kg of technical benzyltoluene.

引用次数: 0

Seasonal analysis of boil-off gas rates in liquid hydrogen storage tank using time-series analysis

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2025-04-19 DOI: 10.1016/j.ijhydene.2025.04.275

Kavin Ravichandran , Pasquale Daniele Cavaliere

The storage of liquid hydrogen (LH₂) in stationary tanks poses significant challenges due to boil-off gas (BOG) losses caused by heat ingress from the external environment. This study aimed to analyze the boil-off rate (BoR) of an LH₂ tank across four different seasons summer, winter, autumn and spring using daily temperature profiles to examine seasonal variations in heat transfer and their impact on hydrogen losses. A stationary LH₂ tank with a volume of 5.6 m³ with multilayer insulation (MLI) and high vacuum conditions was modeled to simulate heat ingress and resulting BoR. Temperature data spanning 24 h of selective day for each season were collected and analyzed using time-series analysis, a statistical technique for examining and forecasting non-stationary data trends over time converted to a dataset. Historical temperature data were leveraged to predict seasonal variations in heat ingress and BOG generation. Additionally, the system was modeled and simulated using the software Ansys Twin Builder to accurately replicate the dynamic behavior of the tank under varying thermal conditions. An LH₂ tank is modeled using Python language and then interfaced with the twin builder and for the BOG collection tank the Modelica's vessel component is used.

The simulations demonstrated that the BoR exhibited significant fluctuations across the seasons, with the highest rates observed during summer due to increased ambient temperatures and reduced during winter due to lower thermal gradients. Spring and autumn(fall) showed intermediate BoR values, influenced by moderate temperature variations. The time-series analysis provided precise insights into the daily patterns of temperature-driven boil-off, validating the predictive capability of the model. The developed model successfully quantified the impact of seasonal temperature variations on LH₂ boil-off in stationary tanks, offering a robust tool for optimizing insulation strategies and BOG management. The findings underscored the importance of Thermal Management Systems (TMS) for minimizing hydrogen losses in the future, thereby enhancing the viability of LH₂ tanks in airport fuel for hydrogen-powered aircraft.

由于外部环境的热量侵入会造成沸腾气体 (BOG) 损失，因此在固定储罐中储存液态氢 (LH2) 是一项重大挑战。本研究旨在利用日温度曲线分析 LH2 罐在夏、冬、秋、春四个不同季节的沸腾率 (BoR)，以研究传热的季节性变化及其对氢气损失的影响。对一个容积为 5.6 立方米、多层隔热（MLI）和高真空条件下的固定式 LH2 罐进行了建模，以模拟热量进入和由此产生的 BoR。使用时间序列分析法收集和分析了每个季节每天 24 小时的温度数据，时间序列分析法是一种统计技术，用于检查和预测转换为数据集的非平稳数据随时间变化的趋势。利用历史温度数据来预测热量进入和 BOG 生成的季节性变化。此外，还使用 Ansys Twin Builder 软件对系统进行了建模和模拟，以准确复制储罐在不同热条件下的动态行为。模拟结果表明，BoR 在各个季节都有显著波动，夏季由于环境温度升高，BoR 率最高，而冬季由于热梯度降低，BoR 率下降。春季和秋季（秋季）受适度温度变化的影响，BoR 值处于中间水平。时间序列分析准确揭示了温度驱动的沸腾的日常模式，验证了模型的预测能力。所开发的模型成功地量化了季节性温度变化对固定式储罐中 LH2 沸腾的影响，为优化保温策略和 BOG 管理提供了强有力的工具。研究结果强调了热管理系统（TMS）在未来最大限度减少氢气损失的重要性，从而提高了 LH2 罐作为氢动力飞机机场燃料的可行性。

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引用次数: 0

Hydrogen production and hybrid use of alkali metals in power generation and electric energy storage technologies using an electrochemical generator and gas turbine installation 利用电化学发电机和燃气轮机装置在发电和电能储存技术中生产氢气和混合使用碱金属

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2025-04-19 DOI: 10.1016/j.ijhydene.2025.04.149

S.E. Shcheklein, A.M. Dubinin, K.S. Iuzbashieva

Hydrogen is an efficient energy carrier for heat and power technologies and electrochemical sources of electric current. The proposed technology eliminates the need for storage and transportation of hydrogen, and provides its production in the amount necessary for direct use at power plants. This article considers the possibility of using alkali metals as the most effective method of hydrogen production by reaction with water. The reaction product (alkali) is repeatedly reduced to pure metal by electrolysis at the expense of energy (during the period of night power failure of TPPs and NPPs) or at the expense of RES energy during the period of its natural availability (HPPs, PV plant, WPPs).

Calculated studies have shown that the process of water reduction by alkali metals is exothermic with the release of heat of high thermodynamic potential, which allows along with the direct conversion of hydrogen into electrical energy using fuel cells to realize additional production of electrical energy on the basis of thermodynamic Rankine or Brayton cycles.

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引用次数: 0

Enhancing efficiency and sustainability in essential utility services through smart manufacturing: Analysis of bio-electricity expension, agricultural output and renewable energy goals

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2025-04-19 DOI: 10.1016/j.ijhydene.2025.04.108

Haosheng Guo , Gongbing Bi , Muhammad Ali Aziz , Liu Wei

This study aims to examine the role of smart manufacturing in improving utility service efficiency and sustainability. It explores the link between bio-electricity expansion, agricultural output, and renewable energy goals. Utilizing an applied general equilibrium model, the research investigates the role of biomass and multi-product crops derived from agricultural and forestry waste in advancing climate policy. The findings reveal that up to 3 % of China's total electricity could be sourced from multi-product energy crops. However, the expansion of bioelectricity is heavily dependent on dedicated biomass cultivation, which introduces land-use challenges. The model projects that under the most intensive bioenergy scenario, agricultural output could decline by 5 %, accompanied by a similar increase in food prices. Furthermore, approximately 250,000 ha of arable land may shift toward forest and willow plantations. Policymakers should prioritize investments in smart manufacturing technologies to enhance the sustainability of utility services. Integrating bio-electricity with agricultural systems can drive renewable energy growth while supporting rural economies. Policies must encourage cross-sector innovation and provide incentives for cleaner energy transitions.

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引用次数: 0

Transition metal-functionalized hexagonal bipyramidal boron clusters as high-performance electrocatalysts for hydrogen evolution reaction: A DFT study

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy

Pub Date : 2025-04-19 DOI: 10.1016/j.ijhydene.2025.04.092

Chou-Yi Hsu , Ali B.M. Ali , Zainab H. Jamal , Mustafa Mudhafar , Hasan Ali Alsailawi , Dilsora Abduvalieva , A.M.A. Mohamed , S.K. Adil , Hamad M. Alkahtani , Ibrahm Mahariq

This present study investigates the electrocatalytic activity of transition metal-functionalized TaB₆ hexagonal bipyramidal boron cluster (M -TaB₆: M = Ta, Hf, Ir, Re, W) systems for hydrogen evolution reaction (HER) within the framework of density functional theory (DFT) at the PBE-D3/GenECP/Def2-SVP/LanL2DZ computational method. The study concludes that transition metal modifications significantly contribute to hydrogen chemisorption and catalytic efficiency. Most significantly, Re-TaB₆ (−0.765 eV) and W–TaB₆ (−0.768 eV) hexagonal bipyramidal surfaces possess nearly ideal Gibbs free energy (

{Δ G}_{H}

) for HER, indicating excellent catalytic activity. Calculation of adsorption energy further reveals Hf-TaB₆ (−0.829 eV) and B₆ (−0.587 eV) with the highest hydrogen interaction, favoring strong chemisorption behavior. The study highlights how transition metal doping enhances catalytic activity by stabilizing hydrogen adsorption and breaking, optimizing the efficiency of HER.

本研究在密度泛函理论（DFT）框架内，采用 PBE-D3/GenECP/Def2-SVP/LanL2DZ 计算方法，研究了过渡金属功能化的 TaB6 六方双锥硼簇（M -TaB6：M = Ta、Hf、Ir、Re、W）体系在氢气进化反应（HER）中的电催化活性。研究得出结论，过渡金属修饰对氢的化学吸附和催化效率有显著的促进作用。最重要的是，Re-TaB6（-0.765 eV）和 W-TaB6（-0.768 eV）六角双锥体表面对 HER 具有近乎理想的吉布斯自由能 (ΔGH)，这表明它们具有出色的催化活性。对吸附能的计算进一步表明，Hf-TaB6（-0.829 eV）和 B6（-0.587 eV）具有最高的氢相互作用，有利于强烈的化学吸附行为。该研究强调了过渡金属掺杂如何通过稳定氢吸附和断裂来增强催化活性，从而优化 HER 的效率。

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