International Journal of Hydrogen Energy最新文献_第4页

A leakage monitoring technology for buried hydrogen-doped natural gas pipelines based on vibration signal with machine learning 基于振动信号和机器学习的埋地掺氢天然气管道泄漏监测技术

IF 8.1 2区工程技术

International Journal of Hydrogen Energy Pub Date : 2025-04-27 DOI: 10.1016/j.ijhydene.2025.04.378

Cuiwei Liu , Shufang Zhu , Yuanbo Yin , Kang Xiao , Xiugang Chen , Wenjie Liu , Yuxing Li

{"title":"A leakage monitoring technology for buried hydrogen-doped natural gas pipelines based on vibration signal with machine learning","authors":"Cuiwei Liu , Shufang Zhu , Yuanbo Yin , Kang Xiao , Xiugang Chen , Wenjie Liu , Yuxing Li","doi":"10.1016/j.ijhydene.2025.04.378","DOIUrl":"10.1016/j.ijhydene.2025.04.378","url":null,"abstract":"<div><div>The laying of the underground pipeline in the same ditch has caused great challenges to the attractive transportation mode of hydrogen mixed with natural gas pipeline in service. The tendency to damage of hydrogen to steel increases the possibility of flammable and explosive gas entering underground engineering significantly. A leakage monitoring method for buried hydrogen-doped natural gas pipeline based on vibration signals with machine learning is proposed. Firstly, the distributed vibration sensor captures the multisource vibration signals propagating in the soil. An optimal combination of wavelet basis functions, decomposition level, and threshold parameters is selected carefully for signal denoising and accurate extraction of leakage-generated signals. Then the characteristics extracted in different frequency bands are investigated with other influencing factors, including the hydrogen-doping ratio, which affects the propagation speed of the pressure wave. The unique characteristics of vibration signal generated by pipeline leakage are extracted. On this basis, combined with the high efficiency of machine learning recognition model, a leakage monitoring model for buried hydrogen-doped natural gas pipeline is established, which achieves a 2.01 % false alarm rate at a maximum positioning distance of 70 cm. It has been successfully applied to the leak detection and location of buried hydrogen-doped natural gas pipelines, which can significantly improve the safety and reliability of underground pipeline system engineering.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"131 ","pages":"Pages 118-135"},"PeriodicalIF":8.1,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143877382","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

Experimental study on vaporization behavior of liquid hydrogen on different substrates 液氢在不同基质上汽化行为的实验研究

IF 8.1 2区工程技术

International Journal of Hydrogen Energy Pub Date : 2025-04-27 DOI: 10.1016/j.ijhydene.2025.04.056

Jingjie Ren , Shuangshuang Zhao , Zhenhua Xie , Shenyin Yang , Mingshu Bi

{"title":"Experimental study on vaporization behavior of liquid hydrogen on different substrates","authors":"Jingjie Ren , Shuangshuang Zhao , Zhenhua Xie , Shenyin Yang , Mingshu Bi","doi":"10.1016/j.ijhydene.2025.04.056","DOIUrl":"10.1016/j.ijhydene.2025.04.056","url":null,"abstract":"<div><div>Liquid hydrogen leakage during production, storage, and transportation poses significant safety challenges, yet experimental studies on its vaporization behavior across various substrates remain limited. A specialized experimental setup was developed to investigates the vaporization behavior of liquid hydrogen on concrete, soil, sand, and gravel substrates. Results reveal significant variations in temperature responses and vaporization rates across substrates, with concrete exhibiting the highest vaporization rate (0.0700 characteristic parameter), followed by gravel (0.0478), sand (0.0322), and soil (0.0236). The vaporized mass of liquid hydrogen shows an approximately linear relationship with the square root of time for all substrates. A novel vaporization characteristic parameter model is proposed to quantify the vaporization dynamics, providing critical insights into cryogenic fluid-substrate interactions. These findings enhance understanding of liquid hydrogen vaporization and offer practical implications for improving the safety and design of cryogenic storage and handling systems.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"132 ","pages":"Pages 1-9"},"PeriodicalIF":8.1,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143877584","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

White LED - Driven hydrogen production: Tantalum oxide supported g-C3N4 sheets as a Pt-free catalyst 白光LED驱动制氢：氧化钽支持的g-C3N4片作为无铂催化剂

IF 8.1 2区工程技术

International Journal of Hydrogen Energy Pub Date : 2025-04-27 DOI: 10.1016/j.ijhydene.2025.04.370

Aayush Gupta , Loveleen K. Brar , Sachin Jaidka , Khaja Mohaideen Kamal , Sašo Gyergyek , Blaž Likozar

{"title":"White LED - Driven hydrogen production: Tantalum oxide supported g-C3N4 sheets as a Pt-free catalyst","authors":"Aayush Gupta , Loveleen K. Brar , Sachin Jaidka , Khaja Mohaideen Kamal , Sašo Gyergyek , Blaž Likozar","doi":"10.1016/j.ijhydene.2025.04.370","DOIUrl":"10.1016/j.ijhydene.2025.04.370","url":null,"abstract":"<div><div>Photocatalytic water splitting offers a promising pathway for clean and sustainable hydrogen gas production. This study explores the enhancement of photocatalytic activity in graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>; CN) sheets by incorporating tantalum oxide (T0) powder. The unique band structure and excellent stability of CN sheets make them effective photocatalysts. However, limited light absorption and rapid exciton recombination often hinder their performance. To overcome these limitations, Ta-oxide particles were introduced onto the surface of CN sheets. This composite design not only enhances visible light absorption and the separation of photogenerated electron-hole pairs but also facilitates efficient charge transfer at the photocatalyst-electrolyte interface. As a result, the T0-supported CN composite demonstrated a remarkable improvement in catalytic performance, achieving a hydrogen evolution rate of 189.11 mmol/g/h (approximately 50 times higher than pristine CN) under 100W white LED illumination. The synergistic interaction between CN and Ta-oxide was thoroughly examined using spectroscopic, photochemical, and morphological characterization techniques. These findings underscore the potential of T0-supported g-C<sub>3</sub>N<sub>4</sub> as a highly efficient photocatalyst for hydrogen production, advancing the development of sustainable energy technologies.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"130 ","pages":"Pages 423-433"},"PeriodicalIF":8.1,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143876920","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

Computational study reveals the exceptional photocatalytic water splitting performance of two-dimensional Janus Kagome lattice Nb3TeCl7 计算研究表明，二维Janus Kagome晶格Nb3TeCl7具有优异的光催化水裂解性能

IF 8.1 2区工程技术

International Journal of Hydrogen Energy Pub Date : 2025-04-27 DOI: 10.1016/j.ijhydene.2025.04.309

Wen-yu Fang , Sheng-an Chen , Kai Jin , Chun-jing Liu

{"title":"Computational study reveals the exceptional photocatalytic water splitting performance of two-dimensional Janus Kagome lattice Nb3TeCl7","authors":"Wen-yu Fang , Sheng-an Chen , Kai Jin , Chun-jing Liu","doi":"10.1016/j.ijhydene.2025.04.309","DOIUrl":"10.1016/j.ijhydene.2025.04.309","url":null,"abstract":"<div><div>Photocatalytic water splitting is crucial for alleviating the energy crisis, and two-dimensional materials offer considerable advantages in this application. In this study, we systematically investigate the stability and photocatalytic performance of Janus Kagome Nb<sub>3</sub>TeCl<sub>7</sub> based on first-principles calculations. Our results reveal that Nb<sub>3</sub>TeCl<sub>7</sub> exhibits excellent mechanical, dynamic, and thermal stability, with a remarkable thermal stability up to 1500 K. As a narrow-bandgap semiconductor (1.72 eV), Nb<sub>3</sub>TeCl<sub>7</sub> delivers appropriate band edges that align well with the potentials for H<sup>+</sup>/H<sub>2</sub> and O<sub>2</sub>/H<sub>2</sub>O, along with the electron and hole mobilities of 467.30 and 32.77 cm<sup>2</sup>/Vs, respectively. Additionally, it demonstrates strong light absorption of ∼10<sup>5</sup> cm<sup>−1</sup>, covering nearly the entire visible and ultraviolet regions of the solar spectrum. The solar-to-hydrogen efficiency reaches an impressive 18 %, surpassing most other 2D photocatalytic water splitting candidates. These findings suggest that single-layer Nb<sub>3</sub>TeCl<sub>7</sub> is a promising material for efficient photocatalytic hydrogen production.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"129 ","pages":"Pages 291-296"},"PeriodicalIF":8.1,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143877020","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

Mapping the hydrogen power players: An analysis of lobbying on EU hydrogen policy-making 绘制氢能源参与者：欧盟氢政策的游说分析

IF 8.1 2区工程技术

International Journal of Hydrogen Energy Pub Date : 2025-04-27 DOI: 10.1016/j.ijhydene.2025.04.214

Lucas Flath, Christine Quittkat

引用次数: 0

On the use of hydrogen peroxide in diesel autothermal reforming 过氧化氢在柴油自热重整中的应用

IF 8.1 2区工程技术

International Journal of Hydrogen Energy Pub Date : 2025-04-27 DOI: 10.1016/j.ijhydene.2025.04.375

Jiajun Li, Adamu Alfazazi, Ali Alhussain, Saumitra Saxena, Bassam Dally

{"title":"On the use of hydrogen peroxide in diesel autothermal reforming","authors":"Jiajun Li, Adamu Alfazazi, Ali Alhussain, Saumitra Saxena, Bassam Dally","doi":"10.1016/j.ijhydene.2025.04.375","DOIUrl":"10.1016/j.ijhydene.2025.04.375","url":null,"abstract":"<div><div>As the global demand for clean hydrogen continues to rise, efficient methods for its production are critical for decarbonizing energy systems. This study investigates the direct utilization of hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) as an oxidant in diesel autothermal reforming (ATR), leveraging its dual role as both an oxidant and an intrinsic heat source, which is particularly advantageous in oxygen-limited environments. While prior studies have primarily focused on H<sub>2</sub>O<sub>2</sub> decomposition as a heat source and oxygen supply, its direct use without pre-decomposition throughout the reforming process remains underexplored. This work provides experimental and computational evaluations of H<sub>2</sub>O<sub>2</sub>-driven ATR, comparing catalytic (PFR) and sequential (PSR + PFR) reactor configurations. Results demonstrate that reforming efficiency, H<sub>2</sub> yield, and H<sub>2</sub> selectivity increase with temperature and H<sub>2</sub>O<sub>2</sub> concentration. At 600 °C, H<sub>2</sub> production reaches 22.7 %, while reforming efficiency reaches 84.7 %, significantly higher than 56.6 % for oxy-steam. Similarly, at 50 wt% H<sub>2</sub>O<sub>2</sub>, H<sub>2</sub> selectivity improves to 46 %, whereas oxy-steam achieves only 11.7 %. The catalytic configuration (PFR) consistently outperforms the sequential configuration (PSR + PFR). The rapid decomposition of H<sub>2</sub>O<sub>2</sub> provides an immediate heat source, accelerating reaction onset and improving reforming efficiency and H<sub>2</sub> selectivity. While simulations effectively capture hydrogen production trends, discrepancies in CO and C<sub>2</sub>H<sub>4</sub> predictions highlight limitations in kinetic models and reactor assumptions. These findings emphasize the need for refined modeling approaches while confirming H<sub>2</sub>O<sub>2</sub>'s potential as a versatile oxidant for advancing clean hydrogen production.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"130 ","pages":"Pages 290-303"},"PeriodicalIF":8.1,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143876764","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

Electrocatalytic nitrogen reduction performance of Fe-doped C3BN2 monolayers constructed via vacancy engineering: Insights from DFT studies 空位工程构建的fe掺杂C3BN2单层膜的电催化氮还原性能：来自DFT研究的见解

IF 8.1 2区工程技术

International Journal of Hydrogen Energy Pub Date : 2025-04-27 DOI: 10.1016/j.ijhydene.2025.04.336

Xiao-Qian Lin , Xin Zhang , Peng-Bin Pan , Chuan-Fu Sun , Yuan-Gen Yao

{"title":"Electrocatalytic nitrogen reduction performance of Fe-doped C3BN2 monolayers constructed via vacancy engineering: Insights from DFT studies","authors":"Xiao-Qian Lin , Xin Zhang , Peng-Bin Pan , Chuan-Fu Sun , Yuan-Gen Yao","doi":"10.1016/j.ijhydene.2025.04.336","DOIUrl":"10.1016/j.ijhydene.2025.04.336","url":null,"abstract":"<div><div>In this study, we designed a series of Fe-doped C<sub>3</sub>BN<sub>2</sub> electrocatalysts through vacancy engineering, including Fe-Bv, Fe-Nv, Fe-Cv, Fe-Bv-Cv, and Fe-Cv-Nv, to enhance catalytic activity for electrocatalytic nitrogen reduction reaction (NRR) toward ammonia synthesis. Using density functional theory (DFT) simulations, we investigated nitrogen adsorption and Gibbs free energy changes during the key hydrogenation steps, identifying the first hydrogenation step (∗N<sub>2</sub>→∗N<sub>2</sub>H) as a potential-determining step (PDS). Among the catalysts, Fe anchored at C-vacancy-defected C<sub>3</sub>BN<sub>2</sub> (Fe-Cv) exhibited the best nitrogen reduction reaction (NRR) performance with a low Gibbs free energy barrier (ΔG = 0.60 eV) and a low overpotential of 0.44 V, favoring distal and alternating reaction pathways. The superior catalytic activity of Fe-Cv is attributed to strong N<sub>2</sub> chemisorption (ΔG = −1.33 eV) and effective activation of the N ≡N bond <em>via</em> Fe 3d electron back-donation. Additionally, Fe-Cv shows high selectivity for NRR over hydrogen evolution reaction (HER) and excellent thermal stability up to 500 K. These findings suggest that Fe-Cv is a promising catalyst for efficient ammonia synthesis and provide valuable insights into the design of single-atom NRR electrocatalysts.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"130 ","pages":"Pages 230-241"},"PeriodicalIF":8.1,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143876766","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

Effect of process parameters on properties of Mn1.5CuFe0.5O4 spinel oxide coatings deposited by spray pyrolysis method 工艺参数对喷雾热解Mn1.5CuFe0.5O4尖晶石氧化物涂层性能的影响

IF 8.1 2区工程技术

International Journal of Hydrogen Energy Pub Date : 2025-04-27 DOI: 10.1016/j.ijhydene.2025.04.355

Maryam Mehdizade , Federico Smeacetto , Michał Winiarski , Sebastian Molin

{"title":"Effect of process parameters on properties of Mn1.5CuFe0.5O4 spinel oxide coatings deposited by spray pyrolysis method","authors":"Maryam Mehdizade , Federico Smeacetto , Michał Winiarski , Sebastian Molin","doi":"10.1016/j.ijhydene.2025.04.355","DOIUrl":"10.1016/j.ijhydene.2025.04.355","url":null,"abstract":"<div><div>One of the critical issues in the lifetime of metallic interconnects is related to their high oxidation rate and Cr diffusion, which negatively affect their performance. In the present study, a novel Fe modified Mn–Cu spinel oxide with the chemical composition of Mn<sub>1.5</sub>CuFe<sub>0.5</sub>O<sub>4</sub> as protective coating was deposited on the surface of Crofer 22 APU and alumina by the spray pyrolysis method. The effects of different deposition conditions including deposition temperature, spraying speed, and volume of precursor on the properties of deposited spinel coatings were investigated. Scanning electron microscopy characterizations showed that the deposited layer was uniform and non-cracked at the deposition temperature of 400 °C. However, at temperatures of 300 <span><math><mrow><mo>°C</mo></mrow></math></span> and lower, the deposited layers became non-uniform and cracked. Additionally, spraying with speeds of 10 ml/h and lower resulted in uniform and non-cracked coatings, and a higher spraying speed of 15 ml/h caused a nonuniform and cracked layer. Atomic force microscopy measurements proposed that the value of R<sub>a</sub> was reduced by increasing the deposition temperature and reducing the spraying speed. X-ray diffraction characterization showed that deposition temperature has affected the phase structure of deposited spinel oxides on both substrates. According to electrical conductivity measurements, deposited layers at higher deposition temperatures with lower spraying speeds showed higher electrical conductivity and lower activation energy. Decreasing the deposition temperature reduced the electrical conductivity of the spinel oxide coatings.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"130 ","pages":"Pages 213-229"},"PeriodicalIF":8.1,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143876858","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

Ag0 nanoparticles and Ag+ interlayer synergistically facilitating the superior capacitance and ultralong cycle of MnO2 through one-step electrodeposition 通过一步电沉积，Ag0纳米粒子和Ag+层间协同促进了MnO2的优越电容和超长循环

IF 8.1 2区工程技术

International Journal of Hydrogen Energy Pub Date : 2025-04-27 DOI: 10.1016/j.ijhydene.2025.04.354

Zhirong Zhang , Zhenyu Liu , Zhiming Xu , Zhongping Yao , Wei Wang

{"title":"Ag0 nanoparticles and Ag+ interlayer synergistically facilitating the superior capacitance and ultralong cycle of MnO2 through one-step electrodeposition","authors":"Zhirong Zhang , Zhenyu Liu , Zhiming Xu , Zhongping Yao , Wei Wang","doi":"10.1016/j.ijhydene.2025.04.354","DOIUrl":"10.1016/j.ijhydene.2025.04.354","url":null,"abstract":"<div><div>Layered manganese oxide exhibits rich active sites, variable valence states, and economic feasibility, which collectively attract significant attention. However, its poor conductivity and high solubility in water lead to diminished capacitance and stability as an electrode in aqueous batteries or supercapacitors. In this study, Ag<sup>0</sup> and Ag <sup>+</sup> can be incorporated into birnessite MnO<sub>2</sub> for supercapacitors using a straightforward one-step electrodeposition method. Trapping Ag<sup>+</sup> within the layers regulates the electronic structure and mitigates dissolution, while the incorporation of Ag metal particles enhances charge transport. Leveraging the synergistic effects of Ag<sup>0</sup>–Ag<sup>+</sup>, Ag–MnO<sub>2</sub>/CC achieves a superior specific capacitance of 706 F/g at 1 A/g, which is 1.9 times higher than that of MnO<sub>2</sub>/CC. It also exhibits outstanding rate performance of 67.6 % at 5 A/g and excellent cycle stability, with 118 % capacity retention after 20000 cycles at 10 A/g. This work presents a novel strategy for the simultaneous deposition of Ag nanoparticles and pre-intercalation of Ag<sup>+</sup> ions, thereby achieving extended cycling stability for MnO<sub>2</sub>.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"130 ","pages":"Pages 280-289"},"PeriodicalIF":8.1,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143876776","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

Single – atom Fe/N-embedded graphdiyne as catalysts for hydrogen evolution reaction: A DFT approach 单原子Fe/ n嵌入石墨烯作为析氢反应的催化剂：DFT方法

IF 8.1 2区工程技术

International Journal of Hydrogen Energy Pub Date : 2025-04-27 DOI: 10.1016/j.ijhydene.2025.04.136

Tan Phat Pham , Minh Tam Le , Minh Dang Le , Hoang Anh Nguyen , Hengquan Guo , Seung Geol Lee , Hsueh-Shih Chen , Nguyet N.T. Pham

{"title":"Single – atom Fe/N-embedded graphdiyne as catalysts for hydrogen evolution reaction: A DFT approach","authors":"Tan Phat Pham , Minh Tam Le , Minh Dang Le , Hoang Anh Nguyen , Hengquan Guo , Seung Geol Lee , Hsueh-Shih Chen , Nguyet N.T. Pham","doi":"10.1016/j.ijhydene.2025.04.136","DOIUrl":"10.1016/j.ijhydene.2025.04.136","url":null,"abstract":"<div><div>The development of stable, efficient, and cost-effective electrocatalysts for the hydrogen evolution reaction (HER) is crucial for advancing sustainable hydrogen production, a key component in achieving clean energy goals and reducing reliance on fossil fuels. Recent theoretical and experimental studies have highlighted the promising performance of M-N-C (Metal-Nitrogen–Carbon) based carbon allotropes as HER electrocatalysts. In this study, we employed density functional theory (DFT) to investigate the HER catalytic activity of co-doped iron (Fe) and nitrogen (N) on graphdiyne (GDY), namely Fe,N-GDY materials. Our findings reveal that Fe,N-GDY exhibits remarkable stability, enhanced electrical conductivity, and a reduced energy gap compared to pristine GDY. The hydrogen adsorption sites on Fe,N-GDY were systematically analyzed, with hydrogen adsorption free energy (<span><math><mrow><mo>Δ</mo><msub><mi>G</mi><msup><mi>H</mi><mo>∗</mo></msup></msub></mrow></math></span>) values approaching zero, specifically 0.020 eV for the H3@Fe,N3-GDY model, which is the closest to the well-established Pt(111) (−0.090 eV). This suggests that Fe,N-GDY offers superior catalytic performance for HER. Our results introduce Fe,N-GDY as a highly efficient electrocatalyst for HER, presenting a promising strategy for the design of advanced catalysts for sustainable hydrogen production.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"130 ","pages":"Pages 402-410"},"PeriodicalIF":8.1,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143876840","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