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Crystals
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Advances in Electrocatalyst Materials
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Advances in Electrocatalyst Materials

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

Deadline for manuscript submissions: 20 November 2026 | Viewed by 2986

Editors

Dr. Weiyi Wang

E-Mail Website
Guest Editor
Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China
Interests: theoretical and computational physics and chemistry
Dr. Muhammad Umer

E-Mail Website
Guest Editor Assistant
School of Chemical Sciences and Chemical Engineering, Bernal Institute, University of Limerick, V94 T9PX Limerick, Ireland
Interests: electrocatalysis; DFT; machine learning

Special Issue Information

Dear Colleagues,

The global pursuit of sustainable and carbon-neutral energy solutions relies on the development of efficient and durable electrocatalysts capable of accelerating key electrochemical reactions fundamental to clean energy conversion and storage. Understanding the interplay among structure, composition, and catalytic performance is essential for designing next-generation materials that combine high activity, selectivity, and long-term stability.

Despite significant progress, developing catalysts that meet practical energy demands remains challenging. Efficient and durable catalysts are needed for reactions such as hydrogen evolution (HER), oxygen evolution (OER), oxygen reduction (ORR), carbon dioxide reduction (CO2RR), and nitrogen reduction (NRR). Addressing the issues of efficiency, durability, and scalability requires both innovative material design and deeper mechanistic insight.

This Special Issue aims to highlight recent advances in electrocatalyst materials across a wide range of electrochemical reactions. We welcome both experimental and computational contributions that advance the understanding of reaction mechanisms, improve catalytic performance, and address challenges related to efficiency and stability.

The scope of this issue covers a wide range of materials, including metals, alloys, oxides, chalcogenides, carbides, nitrides, carbon-based frameworks, and hybrid composites. It also emphasizes research that combines advanced experimental techniques, such as in situ and operando spectroscopy or microscopy, with computational and data-driven methods, including Density Functional Theory (DFT), ab initio molecular dynamics (AIMD), Machine Learning Potentials (MLPs), and microkinetic modelling. These integrated approaches provide atomic-level insights into reaction energetics, surface stability, and active-phase transformations through the construction of reaction free-energy and Pourbaix diagrams, thereby deepening understanding of structure–activity–stability relationships and guiding the rational design of efficient electrocatalysts for clean energy conversion.

Topics of interest include, but are not limited to, the following:

  • Mechanistic and performance studies of key electrocatalytic reactions (HER, OER, ORR, CO2RR, NRR, etc.).
  • Design, synthesis, and advanced characterization of electrocatalyst materials.
  • Structural engineering, electrochemical stability, and interface modification for enhanced activity and durability.
  • Exploration of diverse material systems (metals, alloys, oxides, chalcogenides, nitrides, carbon-based and hybrid composites).
  • In situ and operando spectroscopy and microscopy for probing reaction intermediates and active sites.
  • Computational and machine learning approaches (DFT, AIMD, MLPs, high-throughput screening, microkinetic modelling).
  • Reaction energetics, electronic structure, and Pourbaix diagram analysis for rational catalyst design.
  • Data-driven and AI-guided strategies for accelerated materials discovery and performance prediction.
  • Studies on selectivity, degradation mechanisms, and scalability relevant to practical electrochemical systems.

We look forward to receiving your high-quality contributions.

Dr. Weiyi Wang
Guest Editor

Dr. Muhammad Umer
Guest Editor Assistant

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 250 words) can be sent to the Editorial Office for assessment.

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-anonymized 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

  • electrocatalysis
  • nanostructured Materials
  • metal-organic frameworks (MOFs)
  • machine learning potentials (MLPs)
  • density functional theory (DFT)
  • microkinetic modelling
  • reaction mechanisms
  • sustainable energy conversion

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  • Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
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Further information on MDPI's Special Issue policies can be found here.

Published Papers (4 papers)

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Research

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12 pages, 6773 KB  
Article
DFT Study on the Electrocatalytic NO Reduction Performance of Sc Single-Atom Catalysts for Automotive Exhaust NOx Control
by Changqing Shao, Jingjiang Yang, Xue Lv, Ke Xu and Jiao Liu
Crystals 2026, 16(7), 419; https://doi.org/10.3390/cryst16070419 - 29 Jun 2026
Viewed by 303
Abstract
Electrocatalytic nitric oxide reduction (NORR) shows great potential for mitigating NOx emissions from motor vehicles and other internal combustion engine exhausts, enabling the resource utilization of pollutant NO and the synthesis of NH3 under mild conditions. The overall performance of NORR [...] Read more.
Electrocatalytic nitric oxide reduction (NORR) shows great potential for mitigating NOx emissions from motor vehicles and other internal combustion engine exhausts, enabling the resource utilization of pollutant NO and the synthesis of NH3 under mild conditions. The overall performance of NORR largely depends on the development of efficient electrocatalysts. Based on a coordination-engineering strategy, this study constructs a series of Sc-based single-atom catalyst systems coordinated with nonmetal heteroatoms (X = B, C, O, Si, P, S, As, Se, Te), denoted as Sc@XN3, and systematically investigates their NORR reaction pathways, limiting potentials (UL, the minimum applied potential required to make all elementary steps downhill in free energy), and selectivity using density functional theory (DFT) calculations. The results indicate that Sc@CN3, Sc@PN3, and Sc@SN3 possess relatively low UL, with values of −0.17, −0.31, and −0.07 V, respectively, among which Sc@SN3 is thermodynamically the most favorable. Moreover, Sc@CN3 and Sc@SN3 can suppress the hydrogen evolution reaction (HER) and the formation of N2O/N2 by-products, thereby affording higher selectivity toward NH3 formation. Considering the characteristics of NOx emissions from engine exhaust, these coordination-engineered Sc centers show promising potential for future electrified aftertreatment systems that couple NOx control with ammonia-based energy utilization in vehicles. This study clarifies at the atomic scale how the coordination environment modulates the electronic structure and catalytic behavior of Sc single-atom centers and provides theoretical guidance for the rational design of high-performance NORR electrocatalysts targeted at automotive exhaust NOx control. Full article
(This article belongs to the Special Issue Advances in Electrocatalyst Materials)
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14 pages, 4009 KB  
Article
Rational Design of α-MoO3 Nanoflowers over Co3O4 Nanowire Arrays with Enhanced Active Site Exposure for High-Performance Water Oxidation
by Mrunal Bhosale, Aditya A. Patil and Chan-Wook Jeon
Crystals 2026, 16(2), 133; https://doi.org/10.3390/cryst16020133 - 12 Feb 2026
Cited by 1 | Viewed by 796
Abstract
Developing effectual, stable, and earth-abundant electrocatalysts for the oxygen evolution reaction (OER) remains pivotal for advancing sustainable hydrogen production via electrochemical water splitting. Herein, we report the rational design of Co3O4 nanowire arrays hierarchically decorated with α-MoO3 nanoflowers (Co [...] Read more.
Developing effectual, stable, and earth-abundant electrocatalysts for the oxygen evolution reaction (OER) remains pivotal for advancing sustainable hydrogen production via electrochemical water splitting. Herein, we report the rational design of Co3O4 nanowire arrays hierarchically decorated with α-MoO3 nanoflowers (Co3O4@α-MoO3) grown directly on nickel foam via a scalable hydrothermal strategy. By optimizing MoO3 loading, the Co3O4@α-MoO3-2 heterostructure achieves an ultralow overpotential of 209 mV at 10 mA cm−2, a Tafel slope of 60 mV dec−1, and superior charge-transfer kinetics in 1 M KOH. Comprehensive analysis reveals that the synergistic interfacial coupling enhances electronic conductivity, exposes abundant active sites (ECSA = 1106.50 cm2), and optimizes OER intermediate adsorption through mixed valence Co/Mo centers and oxygen defects. This work elucidates morphology–composition synergy in oxide heterostructures, offering a blueprint for high-performance OER electrocatalysts. Full article
(This article belongs to the Special Issue Advances in Electrocatalyst Materials)
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15 pages, 4786 KB  
Article
Dual-Soft-Template-Assisted PEG-CTAB Surface Regulation of Co3V2O8 Toward Superior Water Oxidation
by Mrunal Bhosale, Aditya A. Patil and Chan-Wook Jeon
Crystals 2026, 16(1), 34; https://doi.org/10.3390/cryst16010034 - 30 Dec 2025
Viewed by 741
Abstract
The electrochemical water splitting process represents a promising and sustainable route for generating high-purity hydrogen with minimal environmental impact. The development of efficient and economically viable electrocatalysts is crucial for enhancing the kinetics of the oxygen evolution reaction (OER), which is a major [...] Read more.
The electrochemical water splitting process represents a promising and sustainable route for generating high-purity hydrogen with minimal environmental impact. The development of efficient and economically viable electrocatalysts is crucial for enhancing the kinetics of the oxygen evolution reaction (OER), which is a major bottleneck in overall water splitting. In this study, a Co3V2O8/PEG-CTAB electrocatalyst was synthesized and systematically evaluated for its OER activity in alkaline conditions. The nanosheet-like architecture of the PEG-CTAB-assisted Co3V2O8 electrocatalyst facilitates effective interfacial contact, thereby improving charge transport and catalytic accessibility. Among the examined compositions, the Co3V2O8/PEG-CTAB catalyst exhibited superior OER performance, requiring a low overpotential of 298 mV to deliver a current density of 10 mA cm−2 and displaying a Tafel slope of 90 mV dec−1 in 1 M KOH. Furthermore, the catalyst demonstrated outstanding durability, retaining its electrocatalytic activity after 5000 consecutive CV cycles and prolonged chronopotentiometric testing. The Co3V2O8/PEG-CTAB || Pt-C asymmetric cell required a cell voltage of 1.83 V to reach the threshold current density, confirming its ability to efficiently sustain overall water splitting under alkaline conditions. The enhanced performance is attributed to the synergistic effect of the electrocatalyst, which promotes active site exposure and structural stability. These findings highlight the potential of the Co3V2O8/PEG-CTAB system as a cost-effective and robust electrocatalyst for practical water oxidation applications. Full article
(This article belongs to the Special Issue Advances in Electrocatalyst Materials)
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Review

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22 pages, 7781 KB  
Review
Electrocatalytic NO Reduction to NH3: Theoretical Advances in Low-Dimensional Materials, Interfaces, and Microenvironments
by Yu Liang, Daoming Zhang, Weiyi Wang, Shijie Xiong, Hua Yang and Jiajun Wang
Crystals 2026, 16(7), 438; https://doi.org/10.3390/cryst16070438 - 7 Jul 2026
Viewed by 316
Abstract
Electrocatalytic nitric oxide reduction reaction (NORR) for ammonia synthesis has emerged as a research focus in artificial nitrogen fixation. Unlike previous reviews that primarily focus on experimental catalyst development, this work offers a comprehensive and systematic summary of recent theoretical progress in NORR, [...] Read more.
Electrocatalytic nitric oxide reduction reaction (NORR) for ammonia synthesis has emerged as a research focus in artificial nitrogen fixation. Unlike previous reviews that primarily focus on experimental catalyst development, this work offers a comprehensive and systematic summary of recent theoretical progress in NORR, with special emphasis on low-dimensional materials. We connect four important areas: atomic-level design principles for active sites, emerging mechanistic ideas that go beyond conventional scaling relations, realistic simulations of the electrochemical microenvironment, and data-driven machine learning approaches for catalyst discovery. We begin by discussing the reaction mechanism, analyzing the orbital interactions that control NO activation and the thermodynamic and kinetic features of different reaction pathways. For active-site construction, we examine electronic synergy in single-atom and dual-atom catalysts, coordination microenvironment tuning, electronic structure modulation through doping and strain, and heterojunction interfaces that allow multi-degree-of-freedom regulation. To explore new mechanistic concepts, we introduce p-block element synergy, reverse activation, magnetic and spin control, and surface electronic singularities as strategies to overcome traditional scaling relations. Regarding the reaction microenvironment, we analyze how coverage, solvation, local pH, and applied potential jointly affect selectivity and activity. Finally, we summarize the role of machine learning in building descriptors and accelerating catalyst screening. This review aims to provide theoretical guidance for the rational design of efficient NORR electrocatalysts with high activity, selectivity, and long-term stability. Full article
(This article belongs to the Special Issue Advances in Electrocatalyst Materials)
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