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Research on Electrocatalytic Materials for Hydrogen Evolution and Oxygen Evolution
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Research on Electrocatalytic Materials for Hydrogen Evolution and Oxygen Evolution

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Catalytic Materials".

Deadline for manuscript submissions: 20 July 2025 | Viewed by 9922

Special Issue Editors

Dr. Jiangtian Li

E-Mail Website
Guest Editor
United States Army Combat Capabilities Development Command Army Research Laboratory, 2800 Powder Mill Road, Adelphi, MD 20783, USA
Interests: advanced materials; renewable energy harvesting; electrochemical energy conversion and storage
Dr. Deryn Chu

E-Mail Website
Guest Editor
United States Army Research Laboratory-Sensors and Electron Devices Directorate, Adelphi, MD 20783, USA
Interests: electrochemistry; fuel cell, batteries, CO2 reduction; renewable energy

Special Issue Information

Dear Colleagues,

Energy and the climate are two critical global challenges. Searching for alternative energy sources that are clean and renewable to replace conventional fossil fuels is in urgent demand. Hydrogen is an energy carrier with the highest gravimetric energy density that can be used to store and re-deliver energy. Additionally, hydrogen is a clean fuel with only water as the product when consumed. The commonly used approach for scalable hydrogen generation is natural gas reforming, which not only requires large capital investment in infrastructure and transportation but also drives carbon emissions. In another approach, water molecules can be split into hydrogen and oxygen through electrolysis. That is a promising option for carbon-free hydrogen production when integrated with renewable energy resources. To ignite this thermodynamically unfavorable reaction, catalysts are vital to lowering the energy barrier, accelerate the reaction rate, and increase conversion efficiency. In this scenario, developing advanced but cost-efficient electrocatalysts has been one long-term target, but still remains a grand challenge.

This Special Issue reports recent advances in electrocatalytic materials for hydrogen and oxygen evolutions, aiming to shed light on the rational design of electrocatalysts and advance material adventure in this field. A broad range of topics from fundamental to applied, from experimental to theoretical will be covered. Reviews, perspectives, communications, and original research articles all related to hydrogen evolution are welcome. Topics of particular interest to this Special Issue include, but are not limited to,

(i) Design, fabrication, and performance evaluation of advanced electrocatalysts for either HER or OER.

(ii) Multifunctional electrocatalysts are active for both HER and OER toward overall water splitting.

(iii) Advanced in situ and ex situ characterization and testing methodologies.

(iv) Discussion of underlying reaction mechanisms.

(v) Theoretical calculations and predictions for new electrocatalysts.

(vi) Photocatalytic water splitting.

(vii) Photoelectrochemical water splitting.

Dr. Jiangtian Li
Dr. Deryn Chu
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • water splitting
  • hydrogen evolution
  • oxygen evolution
  • electrocatalysis, photocatalysis
  • photoelectrochemistry
  • catalysts
  • fabrication
  • characterization
  • theoretical calculation

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Published Papers (7 papers)

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Research

15 pages, 7166 KiB  
Article
XPS Depth Profiling of Surface Restructuring Responsible for Hydrogen Evolution Reaction Activity of Nickel Sulfides in Alkaline Electrolyte
by Jiangtian Li, Deryn Chu, Connor Poland, Cooper Smith, Enoch A. Nagelli and Victor Jaffett
Materials 2025, 18(3), 549; https://doi.org/10.3390/ma18030549 - 25 Jan 2025
Viewed by 596
Abstract
Electrochemical water splitting provides a sustainable method for hydrogen production. However, the primary challenge for electrochemical hydrogen generation is the high cost and limited availability of platinum-based noble-metal catalysts. Transition-metal chalcogenides have been identified as low-cost and efficient electrocatalysts to promote the hydrogen [...] Read more.
Electrochemical water splitting provides a sustainable method for hydrogen production. However, the primary challenge for electrochemical hydrogen generation is the high cost and limited availability of platinum-based noble-metal catalysts. Transition-metal chalcogenides have been identified as low-cost and efficient electrocatalysts to promote the hydrogen evolution reaction (HER) in alkaline electrolytes. Nonetheless, the identification of active sites and the underlying catalytic mechanism remain elusive. In this study, phosphorus-doped nickel sulfide has been successfully synthesized, demonstrating enhanced activity for alkaline HER. Investigating surface chemistry through X-ray photoelectron spectroscopy (XPS), depth profiling revealed that surface restructuring occurs during the HER process. The presence of phosphorus significantly influences this transformation, promoting the formation of a novel active Ni-O layer. This Ni-O layer is responsible for enhanced catalytic activity by upshifting the d-band center and increasing the density of states near the Fermi level, along with expanding the electrochemical surface area. This study reveals that the surface restructuring of transition-metal sulfides is highly tied to the electronic structure of the parent catalysts. Gaining a comprehensive understanding of this surface restructuring is essential for predicting and exploring more efficient non-precious transition-metal sulfide electrocatalysts. Full article
(This article belongs to the Special Issue Research on Electrocatalytic Materials for Hydrogen Evolution and Oxygen Evolution)
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13 pages, 4258 KiB  
Article
Graphene Supported NiFe-LDH and PbO2 Catalysts Prepared by Plasma Process for Oxygen Evolution Reaction
by Tingting Yang, Zheng Zhang, Fei Tan, Huayu Liu, Xingyu Li, Hongqi Wang and Qing Yang
Materials 2025, 18(1), 121; https://doi.org/10.3390/ma18010121 - 31 Dec 2024
Viewed by 452
Abstract
The development of efficient catalysts for water electrolysis is crucial for advancing the low-carbon transition and addressing the energy crisis. This work involves the fabrication of graphene-based catalysts for the oxygen evolution reaction (OER) by integrating NiFe-LDH and PbO2 onto graphene using [...] Read more.
The development of efficient catalysts for water electrolysis is crucial for advancing the low-carbon transition and addressing the energy crisis. This work involves the fabrication of graphene-based catalysts for the oxygen evolution reaction (OER) by integrating NiFe-LDH and PbO2 onto graphene using plasma treatment. The plasma process takes only 30 min. Graphene’s two-dimensional structure increases the available reaction surface area and improves surface electron transport. Plasma treatment further improves catalyst performance by facilitating nanoparticle attachment and creating carbon defects and sulfur vacancies. Density functional theory (DFT) calculations at the PBE provide valuable insights into the role of vacancies in enhancing catalyst performance for OER. The catalyst’s conductivity and electronic structure are greatly impacted by vacancies. While modifications to the electronic structure increase the kinetics of charge transfer, the vacancy structure can produce more active sites and improve the adsorption and reactivity of OER intermediates. This optimization of intermediate adsorption and electronic properties leads to increased overall OER activity. The catalyst NiFe-PbO2/S/rGO-45, synthesized through plasma treatment, demonstrated an overpotential of 230 mV at 50 mA·cm−2 and a Tafel slope of 44.26 mV dec−1, exhibiting rapid reaction kinetics and surpassing the OER activity of commercial IrO2. With its excellent performance, the prepared catalyst has broad prospects in commercial applications such as water electrolysis and air batteries. Full article
(This article belongs to the Special Issue Research on Electrocatalytic Materials for Hydrogen Evolution and Oxygen Evolution)
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12 pages, 2800 KiB  
Article
Single-Atom Underpotential Deposition at Specific Sites of N-Doped Graphene for Hydrogen Evolution Reaction Electrocatalysis
by Haofei Wu, Qiwen Zhang, Shufen Chu, Hao Du, Yanyue Wang and Pan Liu
Materials 2024, 17(20), 5082; https://doi.org/10.3390/ma17205082 - 18 Oct 2024
Viewed by 668
Abstract
Single-atom catalysts (SACs) have the advantages of good active site uniformity, high atom utilization, and high catalytic activity. However, the study of its controllable synthesis still needs to be thoroughly investigated. In this paper, we deposited Cu SAs on nanoporous N-doped graphene by [...] Read more.
Single-atom catalysts (SACs) have the advantages of good active site uniformity, high atom utilization, and high catalytic activity. However, the study of its controllable synthesis still needs to be thoroughly investigated. In this paper, we deposited Cu SAs on nanoporous N-doped graphene by underpotential deposition and further obtained a Pt SAC by a galvanic process. Electrochemical and spectroscopic analyses showed that the pyridine-like N defect sites are the specific sites for the underpotential-deposited SAs. The obtained Pt SAC exhibits a good activity in a hydrogen evolution reaction with a turnover frequency of 25.1 s−1. This work reveals the specific sites of UPD of SAs on N-doped graphene and their potential applications in HERs, which provides a new idea for the design and synthesis of SACs. Full article
(This article belongs to the Special Issue Research on Electrocatalytic Materials for Hydrogen Evolution and Oxygen Evolution)
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18 pages, 5739 KiB  
Article
Synthesis and Catalytic Performance of Mo2C/MoS2 Composite Heterojunction Catalysts
by Congyi Zhang, Zhigang Pan and Yaqiu Tao
Materials 2024, 17(10), 2355; https://doi.org/10.3390/ma17102355 - 15 May 2024
Cited by 2 | Viewed by 1559
Abstract
Hydrogen, as a clean, safe, and efficient energy carrier, is one of the hot energy sources that have attracted much attention. Mo2C, due to the introduction of C atoms, makes the atomic spacing of the Mo lattice decrease and changes the [...] Read more.
Hydrogen, as a clean, safe, and efficient energy carrier, is one of the hot energy sources that have attracted much attention. Mo2C, due to the introduction of C atoms, makes the atomic spacing of the Mo lattice decrease and changes the width of the d-band, which makes the electronic properties of Mo2C similar to that of Pt noble metals, exhibiting excellent electrochemical hydrogen precipitation performance. MoS2, due to its special crystal structure and tunable electronic structure, has been widely studied. In this paper, Mo2C nanoparticles were prepared by high-temperature carbonization, and then two-dimensional layered MoS2 were be loaded on Mo2C nanoparticles by the hydrothermal method to synthesize Mo2C/MoS2 composite catalysts. Their electrochemical hydrogen precipitation (HER) performance under acidic conditions was tested. The above catalysts were also characterized by modern material testing methods such as XRD, SEM, TEM, and XPS. The results showed that the composite catalysts exhibited the most excellent electrochemical hydrogen precipitation performance at Mo2C/MoS2-3, with the lowest overpotential at a current density of 10 mA cm−2, Tafel slope, and electrochemical impedance. At the same time, the electrochemically active area was dramatically enhanced, with good stability under prolonged testing. The catalytic activity was significantly improved compared with that of Mo2C and MoS2. The characterization and experimental results indicate that the heterogeneous structure of Mo2C and MoS2 formed a built-in electric field between the two, which accelerated the electron transfer efficiency and provided more active sites. The Mo2C/MoS2 composite catalyst is a low-cost, easy-to-prepare, and high-efficiency electrochemical hydrogen precipitation catalyst, providing a new idea for developing green and clean energy. Full article
(This article belongs to the Special Issue Research on Electrocatalytic Materials for Hydrogen Evolution and Oxygen Evolution)
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12 pages, 2809 KiB  
Article
Achieving High Activity and Long-Term Stability towards Oxygen Evolution in Acid by Phase Coupling between CeO2-Ir
by Jianren Kuang, Zhi Li, Weiqiang Li, Changdong Chen, Ming La and Yajuan Hao
Materials 2023, 16(21), 7000; https://doi.org/10.3390/ma16217000 - 1 Nov 2023
Cited by 1 | Viewed by 1685
Abstract
The development of efficient and stable catalysts with high mass activity is crucial for acidic oxygen evolution reaction (OER). In this study, CeO2-Ir heterojunctions supported on carbon nanotubes (CeO2-Ir/CNTs) are synthesized using a solvothermal method based on the heterostructure [...] Read more.
The development of efficient and stable catalysts with high mass activity is crucial for acidic oxygen evolution reaction (OER). In this study, CeO2-Ir heterojunctions supported on carbon nanotubes (CeO2-Ir/CNTs) are synthesized using a solvothermal method based on the heterostructure strategy. CeO2-Ir/CNTs demonstrate remarkable effectiveness as catalysts for acidic OER, achieving 10.0 mA cm−2 at a low overpotential of only 262.9 mV and maintaining stability over 60.0 h. Notably, despite using an Ir dosage 15.3 times lower than that of c-IrO2, CeO2-Ir/CNTs exhibit a very high mass activity (2542.3 A gIr−1@1.53 V), which is 58.8 times higher than that of c-IrO2. When applied to acidic water electrolyzes, CeO2-Ir/CNTs display a prosperous potential for application as anodic catalysts. X-ray photoelectron spectrometer (XPS) analysis reveals that the chemical environment of Ir nanoparticles (NP) can be effectively modulated through coupling with CeO2. This modulation is believed to be the key factor contributing to the excellent OER catalytic activity and stability observed in CeO2-Ir/CNTs. Full article
(This article belongs to the Special Issue Research on Electrocatalytic Materials for Hydrogen Evolution and Oxygen Evolution)
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13 pages, 2413 KiB  
Article
Enhanced Catalytic Activity and Energy Savings with Ni-Zn-Mo Ionic Activators for Hydrogen Evolution in Alkaline Electrolysis
by Ivana Perović, Milica Marčeta Kaninski, Gvozden Tasić, Sladjana Maslovara, Petar Laušević, Mina Seović and Vladimir Nikolić
Materials 2023, 16(15), 5268; https://doi.org/10.3390/ma16155268 - 27 Jul 2023
Viewed by 1350
Abstract
Green hydrogen produced by alkaline electrolysis is a promising solution to address the world’s increasing energy demand while mitigating greenhouse gas emissions. However, the efficient and cost-effective production of green hydrogen via alkaline electrolysis requires improvements. This paper presents an in situ activation [...] Read more.
Green hydrogen produced by alkaline electrolysis is a promising solution to address the world’s increasing energy demand while mitigating greenhouse gas emissions. However, the efficient and cost-effective production of green hydrogen via alkaline electrolysis requires improvements. This paper presents an in situ activation process that simplifies the alkaline electrolysis technology while enhancing the catalytic activity of electrodes for the hydrogen evolution reaction. The aim of this research is to enhance the energy efficiency of alkaline electrolysis and decrease the energy consumption for hydrogen production. To achieve this goal, ionic activators comprising Ni, Zn, and Mo were incorporated into the standard electrolyte solution. Our results demonstrate that the anticipated improvement in the catalytic activity of the d-metal combination, surpassing even that of precious metals, has been successfully attained. As a result, a 20% reduction in energy consumption (REC) for the hydrogen produced has been observed. The catalytic activity of the added activators for the hydrogen evolution reaction was discussed by analyzing the mechanism of the reaction via Tafel analysis and EIS techniques. These findings offer a promising approach to improve alkaline electrolysis and enhance the production of green hydrogen. Full article
(This article belongs to the Special Issue Research on Electrocatalytic Materials for Hydrogen Evolution and Oxygen Evolution)
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13 pages, 5300 KiB  
Article
Porous Rod-like NiTiO3-BiOBr Heterojunctions with Highly Improved Visible-Light Photocatalytic Performance
by Kaiyue Sun, Mengchao Li, Hualei Zhou, Xiaohui Ma and Wenjun Li
Materials 2023, 16(14), 5033; https://doi.org/10.3390/ma16145033 - 17 Jul 2023
Cited by 1 | Viewed by 1494
Abstract
NiTiO3-BiOBr heterostructured photocatalysts were constructed via precipitation, calcination and hydrothermal treatments. Various characterizations demonstrated that BiOBr nanosheets were decorated on NiTiO3 nanoparticals, forming porous rod-like heterojunctions. Compared with independent NiTiO3 and BiOBr, the composites with optimal BiOBr content presented [...] Read more.
NiTiO3-BiOBr heterostructured photocatalysts were constructed via precipitation, calcination and hydrothermal treatments. Various characterizations demonstrated that BiOBr nanosheets were decorated on NiTiO3 nanoparticals, forming porous rod-like heterojunctions. Compared with independent NiTiO3 and BiOBr, the composites with optimal BiOBr content presented highly improved visible-light photocatalytic efficiency. The degradation rates of Rhodamine B (RhB) and tetracycline (TC) reached 96.6% in 1.5 h (100% in 2 h) and 73.5% in 3 h, which are 6.61 and 1.53 times those of NiTiO3, respectively. The result is an improved photocatalytic behavior from the formation of heterojunctions with a large interface area, which significantly promoted the separation of photogenerated carriers and strengthened the visible-light absorption. Based on the free radical capture experiments and band position analysis, the photodegradation mechanism of type-II heterojunction was deduced. This study provides a new way to fabricate highly efficient NiTiO3-based photocatalysts for degrading certain organics. Full article
(This article belongs to the Special Issue Research on Electrocatalytic Materials for Hydrogen Evolution and Oxygen Evolution)
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