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Crystals
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Advanced Materials for Applications in Water Splitting
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Advanced Materials for Applications in Water Splitting

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Materials for Energy Applications".

Deadline for manuscript submissions: 20 June 2025 | Viewed by 3528

Special Issue Editor

Dr. Zhiyi Pan

E-Mail Website
Guest Editor
School of Physical Science and Technology, School of Resources, Environment and Materials, Guangxi University, Nanning 530004, China
Interests: electrochemistry; electrocatalysis; electron microscopy; battery

Special Issue Information

Dear Colleagues, 

Hydrogen energy with high energy density, sustainability, and environmental friendliness has been regarded as a prospective energy to meet global energy demands. Electrochemical water splitting is one of the most attractive strategies to gain hydrogen, which can effectively address energy and environmental issues. To enhance the conversion efficiency of water splitting, it is necessary to use catalysts to accelerate the reaction kinetics and reduce reaction energy barriers.

At present, electrocatalysts have become a research hotspot, including precious metal (Pt, Pd, Ru, Ir), transition metal (Fe, Co, Ni, Mo), and non-metallic materials. Researchers have been devoted to exploring and designing high-performance and stable catalysts. Structural design, especially heterostructures, is crucial for realizing efficient catalysts. Heterostructures can fully combine the advantages of various active components to form multi-dimensional composite structures. Their rich heterogeneous interfaces can generate interfacial effects and electronic coupling effects, thus optimizing the adsorption energy of intermediates and improving electrocatalytic performance. Component regulation is also an effective strategy, such as for transition metal oxides, sulfides, phosphides, and various composite materials.  Advanced characterization techniques are applied to explore the structure–activity relationship of the catalysts. Density functional theory can be applied to reveal the electrocatalytic mechanism.

Based on the above considerations, we are pleased to invite you to contribute to our Special Issue entitled "Advanced Materials for Applications in Water Splitting". The Special Issue aims to study the material design, characterization, catalytic property, and mechanism for electrochemical water splitting. In this Special Issue, original research articles and reviews are welcome.

We look forward to receiving your contributions.

Dr. Zhiyi Pan
Guest Editor

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. Crystals is an international peer-reviewed open access monthly 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 2100 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

  • hydrogen energy
  • advanced electrocatalyst
  • water splitting
  • material design
  • structural characterization
  • simulated calculation
  • structure–activity relationship
  • mechanism

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Published Papers (4 papers)

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Research

11 pages, 4787 KiB  
Article
From Type II to Z-Scheme: A DFT Study of Enhanced Water Splitting in the SGa2Se/TeMoS Heterojunction
by Fan Yang, Marie-Christine Record and Pascal Boulet
Crystals 2025, 15(5), 442; https://doi.org/10.3390/cryst15050442 - 7 May 2025
Viewed by 129
Abstract
Harnessing solar energy for photocatalytic water splitting and hydrogen fuel production necessitates the development of advanced photocatalysts with broad solar spectrum absorption and efficient electron-hole separation. In this study, we systematically explore the potential of the SGa2Se/TeMoS heterojunction as a water-splitting [...] Read more.
Harnessing solar energy for photocatalytic water splitting and hydrogen fuel production necessitates the development of advanced photocatalysts with broad solar spectrum absorption and efficient electron-hole separation. In this study, we systematically explore the potential of the SGa2Se/TeMoS heterojunction as a water-splitting photocatalyst using first-principles calculations. Our results indicate that while the heterojunction exhibits type-II band alignment, its band edge positions are inadequate for initiating water redox reactions. To overcome this limitation, we successfully engineered a Z-scheme SGa2Se/Zr/TeMoS heterojunction by incorporating a Zr layer to modulate the charge transfer mechanism between the SGa2Se and TeMoS layers. The potential positions of the HER and OER in this Z-scheme heterojunction overcome the limitation of the bandgap on water decomposition, allowing the optimized heterojunction to exhibit suitable band edge positions for water splitting across a wide pH range (0 ≤ pH ≤ 11.3), from acidic to weakly basic conditions. Additionally, the heterojunction exhibits exceptional light absorption capabilities across the entire spectrum, particularly in the infrared and visible regions, which greatly enhances the utilization of solar energy and highlights its potential as an efficient broad-spectrum photocatalyst for water splitting. Full article
(This article belongs to the Special Issue Advanced Materials for Applications in Water Splitting)
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16 pages, 9915 KiB  
Article
Role of Oxygen Concentration in Reactive Sputtering of RuO2 Thin Films: Tuning Surface Chemistry for Enhanced Electrocatalytic Performance
by Swapnil Nalawade, Ebenezer Vondee, Mengxin Liu, Ikenna Chris-Okoro, Sheilah Cherono, Dhananjay Kumar and Shyam Aravamudhan
Crystals 2025, 15(5), 417; https://doi.org/10.3390/cryst15050417 - 29 Apr 2025
Viewed by 317
Abstract
Developing active electrocatalysts for water splitting is a great challenge due to slow four-electron transfer oxygen evolution reaction. Here, we report the effect of variable oxygen concentrations in sputtered RuO2 thin films on electrochemical performance. The impact of Ar/O2 ratios on [...] Read more.
Developing active electrocatalysts for water splitting is a great challenge due to slow four-electron transfer oxygen evolution reaction. Here, we report the effect of variable oxygen concentrations in sputtered RuO2 thin films on electrochemical performance. The impact of Ar/O2 ratios on the structural, chemical, and optical properties of sputtered RuO2 films is systematically investigated. The as-deposited amorphous RuO2 showed higher catalytic activity as compared to its annealed crystalline counterparts. The X-ray photoelectron spectroscopy results showed controlled stoichiometry with 20% oxygen. The electrochemical measurements of the RuO2 deposited with a 4:1 Ar:O2 ratio showed superior performance in cyclic voltammetry, linear sweep voltammetry, and Tafel slope. Transformation of as-deposited amorphous RuO2 into polycrystalline films is observed at 400 °C of annealing temperature. Film thickness is increased with increasing O2 concentration during deposition. This study highlights that sputtered RuO2 thin films with varying oxygen concentration during deposition can influence the electrocatalytic activities in water-splitting applications. Full article
(This article belongs to the Special Issue Advanced Materials for Applications in Water Splitting)
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23 pages, 7874 KiB  
Article
Chromium Substitution Within Ruthenium Oxide Aerogels Enables High Activity Oxygen Evolution Electrocatalysts for Water Splitting
by Jesus Adame-Solorio, Samuel W. Kimmel, Kathleen O. Bailey and Christopher P. Rhodes
Crystals 2025, 15(2), 116; https://doi.org/10.3390/cryst15020116 - 23 Jan 2025
Cited by 1 | Viewed by 837
Abstract
Acidic oxygen evolution reaction (OER) electrocatalysts that provide high activity, lower costs, and long-term stability are needed for the wide-scale adoption of proton-exchange membrane (PEM) water electrolyzers for generating hydrogen through electrochemical water splitting. We report the effects of chromium substitution and temperature [...] Read more.
Acidic oxygen evolution reaction (OER) electrocatalysts that provide high activity, lower costs, and long-term stability are needed for the wide-scale adoption of proton-exchange membrane (PEM) water electrolyzers for generating hydrogen through electrochemical water splitting. We report the effects of chromium substitution and temperature treatments on the structure, OER activity, and electrochemical stability of ruthenium oxide (RuO2) aerogel OER electrocatalysts. RuO2 and Cr-substituted RuO2 aerogels (Ru0.6Cr0.4O2) were synthesized using sol–gel chemistry and then thermally treated at different temperatures. Introducing chromium into the synthesis increased the surface area (7–11 times higher) and pore volume (5–6 times higher) relative to RuO2 aerogels. X-ray diffraction analysis is consistent with s that Cr was substituted into the rutile RuO2 structure. X-ray photoelectron spectroscopy showed that trivalent Cr substitution altered the surface electronic structure and ratio of surface hydroxides. The specific capacitance values of Cr-substituted RuO2 aerogels were consistent with charge storage within a hydrous surface. Cr-substituted RuO2 aerogels exhibited 26 times the OER mass activity and 3.5 times the OER specific activity of RuO2 aerogels. Electrochemical stability tests show that Cr-substituted RuO2 aerogels exhibit similar stability to commercial RuO2. Understanding how metal substituents can be used to alter OER activity and stability furthers our ability to obtain highly active, durable, and lower-cost OER electrocatalysts for PEM electrolyzers. Full article
(This article belongs to the Special Issue Advanced Materials for Applications in Water Splitting)
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13 pages, 2173 KiB  
Article
Abundant Catalytic Edge Sites in Few-Layer Horizontally Aligned MoS2 Nanosheets Grown by Space-Confined Chemical Vapor Deposition
by Alin Velea, Angel-Theodor Buruiana, Claudia Mihai, Elena Matei, Teddy Tite and Florinel Sava
Crystals 2024, 14(6), 551; https://doi.org/10.3390/cryst14060551 - 14 Jun 2024
Cited by 2 | Viewed by 1362
Abstract
Recently, a smart strategy for two-dimensional (2D) materials synthesis has emerged, namely space-confined chemical vapor deposition (CVD). Its extreme case is the microreactor method, in which the growth substrate is face-to-face stacked on the source substrate. In order to grow 2D transition metal [...] Read more.
Recently, a smart strategy for two-dimensional (2D) materials synthesis has emerged, namely space-confined chemical vapor deposition (CVD). Its extreme case is the microreactor method, in which the growth substrate is face-to-face stacked on the source substrate. In order to grow 2D transition metal dichalcogenides by this method, transition metal oxides, dispersed in very small amounts on the source substrate, are used as source materials in most of the published reports. In this paper, a colloidal dispersion of MoS2 in saline solution is used and MoS2 nanosheets with various shapes, sizes (between 5 and 60 μm) and thicknesses (2–4 layers) have been synthesized. Small MoS2 flakes (regular or defective) are present on the surface of the nanosheets. Catalytic sites, undercoordinated atoms located at the edges of MoS2 flakes and nanosheets, are produced in a high number by a layer-plus-island (Stranski–Krastanov) growth mechanism. Several double-resonance Raman bands (at 147, 177, 187, 225, 247, 375 cm−1) are assignable to single phonon processes in which the excited electron is elastically scattered on a defect. The narrow 247 cm−1 peak is identified as a topological defect-activated peak. These findings highlight the potential of defect engineering in material property optimization, particularly for solar water splitting applications. Full article
(This article belongs to the Special Issue Advanced Materials for Applications in Water Splitting)
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