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Two-Dimensional (2D) Materials in Catalysis
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Two-Dimensional (2D) Materials in Catalysis

A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Catalytic Materials".

Deadline for manuscript submissions: closed (30 April 2025) | Viewed by 7527

Special Issue Editors

Dr. Kai Wang

E-Mail Website
Guest Editor
School of Materials Science and Engineering, Peking University, Beijing 100871, China
Interests: two-dimensional materials; controllable preparation; electrocatalysis; water electrolysis; fuel cells
Dr. Youxing Liu

E-Mail Website
Guest Editor
College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, China
Interests: two-dimensional (2D) material; porous material; metal sub-nanoclusters; nanocomposite materials; photocatalysis; electrocatalysis

Special Issue Information

Dear Colleagues,

Two-dimensional (2D) materials—such as graphene, transition metal dichalcogenides (TMDs), black phosphorus, metal–organic frameworks (MOFs), covalent organic frameworks (COFs), and MXenes—exhibit remarkable properties due to their atomic-scale thickness. Their large surface area provides an abundance of active sites for catalytic reactions, while tunable band gaps allow for precise control of their electronic properties, making them versatile for various catalytic applications. In electrocatalysis, materials like graphene and metallenes, with their excellent electrical conductivity, facilitate efficient electron transfer in electrocatalytic processes like hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR). In photocatalysis, their adjustable band structures enable efficient light absorption and charge separation, which are crucial for reactions such as water splitting and CO₂ reduction. These tunable band gaps can be optimized to absorb specific wavelengths of light, generating electron–hole pairs that drive catalytic reactions. Additionally, the atomically thin structure of these materials minimizes charge recombinations and enhances interactions with reactants. In thermocatalysis, their high surface area and reactive edges further enhance catalytic efficiency compared to bulk materials. The combination of their large surface area, superior electrical conductivity, and tunable band gaps makes 2D materials highly promising for electrocatalysis, photocatalysis, and thermocatalysis. Ongoing research is focused on optimizing these properties for specific reactions and applications, while also revealing the unique mechanisms behind their catalytic activity.

Dr. Kai Wang
Dr. Youxing Liu
Guest Editors

Manuscript Submission Information

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Keywords

  • two-dimensional (2D) materials
  • electrocatalysis
  • photocatalysis
  • thermocatalysis
  • catalytic mechanism

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Published Papers (4 papers)

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Research

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14 pages, 3805 KiB  
Article
Integrating Density Functional Theory Calculations and Machine Learning to Identify Conduction Band Minimum as a Descriptor for High-Efficiency Hydrogen Evolution Reaction Catalysts in Transition Metal Dichalcogenides
by Xiaolin Jiang, Guanqi Liu, Lifu Zhang and Zhenpeng Hu
Catalysts 2025, 15(4), 309; https://doi.org/10.3390/catal15040309 - 25 Mar 2025
Viewed by 559
Abstract
Identifying efficient and physically meaningful descriptors is crucial for the rational design of hydrogen evolution reaction (HER) catalysts. In this study, we systematically investigate the HER activity of transition metal dichalcogenide (TMD) monolayers by combining density functional theory (DFT) calculations and machine learning [...] Read more.
Identifying efficient and physically meaningful descriptors is crucial for the rational design of hydrogen evolution reaction (HER) catalysts. In this study, we systematically investigate the HER activity of transition metal dichalcogenide (TMD) monolayers by combining density functional theory (DFT) calculations and machine learning techniques. By exploring the relationship between key electronic properties, including the conduction band minimum (CBM), pz band center, and hydrogen adsorption free energy (ΔG*H), we establish a strong linear correlation between the CBM and ΔG*H, identifying the CBM as a reliable and physically meaningful descriptor for HER activity. Furthermore, this correlation is validated in vacancy-defected TMD systems, demonstrating that the CBM remains an effective descriptor even in the presence of structural defects. To enable the rapid and accurate prediction of the CBM, we develop an interpretable three-dimensional model using the Sure Independence Screening and Sparsifying Operator (SISSO) algorithm. The SISSO model achieves a high predictive accuracy, with correlation coefficients (r) and coefficients of determination (R2) reaching 0.98 and 0.97 in the training and 0.99 and 0.99 in the validation tests, respectively. This study provides an efficient computational framework that combines first-principles calculations and machine learning to accelerate the screening and design of high-performance TMD-based HER catalysts. Full article
(This article belongs to the Special Issue Two-Dimensional (2D) Materials in Catalysis)
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8 pages, 6545 KiB  
Communication
Nitrogen-Doped Nickel Selenium Nanosheets for Highly Efficient Oxygen Evolution Reaction
by Chen Cai, Cunyuan Gao, Shuai Lin and Bin Cai
Catalysts 2023, 13(10), 1317; https://doi.org/10.3390/catal13101317 - 22 Sep 2023
Cited by 3 | Viewed by 1759
Abstract
Transition metal selenides have garnered considerable attention in the field of electrocatalytic oxygen evolution reaction (OER). However, their OER performances still lag behind those of Ir-based materials due to limited exposed active sites, inefficient electron transfer and inadequate stability. In this study, we [...] Read more.
Transition metal selenides have garnered considerable attention in the field of electrocatalytic oxygen evolution reaction (OER). However, their OER performances still lag behind those of Ir-based materials due to limited exposed active sites, inefficient electron transfer and inadequate stability. In this study, we have successfully synthesized nitrogen-doped NiSe2 nanosheets, which exhibit high efficiency and long-term stability for the OER, requiring only 320 mV to reach a current density of 10 mA cm−2. The nitrogen doping plays a crucial role in effectively regulating the work function and semiconductor characteristics of NiSe2, which facilitates the electron transport and optimizes the catalytic sites. Furthermore, the NiSe2 nanosheets present a larger surface area with more exposed active sites, thus resulting in exceptional OER catalytic activity. The nitrogen-doped NiSe2 nanosheets also display superior stability, maintaining a sustained current density throughout an 8-h OER operation. Full article
(This article belongs to the Special Issue Two-Dimensional (2D) Materials in Catalysis)
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Review

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22 pages, 2808 KiB  
Review
Recent Developments in Two-Dimensional Carbon-Based Nanomaterials for Electrochemical Water Oxidation: A Mini Review
by Yuxin Zhao, Siyuan Niu, Baichuan Xi, Zurong Du, Ting Yu, Tongtao Wan, Chaojun Lei and Siliu Lyu
Catalysts 2024, 14(4), 221; https://doi.org/10.3390/catal14040221 - 25 Mar 2024
Cited by 5 | Viewed by 2555
Abstract
Water splitting is considered a renewable and eco−friendly technique for future clean energy requirements to realize green hydrogen production, which is, to a large extent, hindered by the oxygen evolution reaction (OER) process. In recent years, two−dimensional (2D) carbon−based electrocatalysts have drawn sustained [...] Read more.
Water splitting is considered a renewable and eco−friendly technique for future clean energy requirements to realize green hydrogen production, which is, to a large extent, hindered by the oxygen evolution reaction (OER) process. In recent years, two−dimensional (2D) carbon−based electrocatalysts have drawn sustained attention owing to their good electrical conductivity, unique physicochemical properties, and excellent electrocatalytic performance. Particularly, it is easy for 2D carbon−based materials to form nanocomposites, which further provides an effective strategy for electrocatalytic applications. In this review, we discuss recent advances in synthetic methods, structure−property relationships, and a basic understanding of electrocatalytic mechanisms of 2D carbon−based electrocatalysts for water oxidation. In detail, precious, non−precious metal−doped, and non−metallic 2D carbon−based electrocatalysts, as well as 2D carbon−based confined electrocatalysts, are introduced to conduct OER. Finally, current challenges, opportunities, and perspectives for further research directions of 2D carbon−based nanomaterials are outlined. This review can provide significant comprehension of high−performance 2D carbon−based electrocatalysts for water-splitting applications. Full article
(This article belongs to the Special Issue Two-Dimensional (2D) Materials in Catalysis)
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Other

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7 pages, 2808 KiB  
Perspective
Moiré Superlattices of Two-Dimensional Materials toward Catalysis
by Longlu Wang, Kun Wang and Weihao Zheng
Catalysts 2024, 14(8), 519; https://doi.org/10.3390/catal14080519 - 10 Aug 2024
Cited by 1 | Viewed by 1558
Abstract
In recent years, there has been a surge in twistronics research, uncovering diverse emergent properties in twisted two-dimensional (2D) layered materials. Vertically stacking these materials with slight azimuthal deviation or lattice mismatch creates moiré superlattices, optimizing the structure and energy band and leading [...] Read more.
In recent years, there has been a surge in twistronics research, uncovering diverse emergent properties in twisted two-dimensional (2D) layered materials. Vertically stacking these materials with slight azimuthal deviation or lattice mismatch creates moiré superlattices, optimizing the structure and energy band and leading to numerous quantum phenomena with applications in electronics, optoelectronics, photonics, and twistronics. Recently, the superior (opto)electronic properties of these moiré superlattices have shown potential in catalysis, providing a platform to manipulate catalytic activity by adjusting twist angles. Despite their potential to revolutionize 2D catalysts, their application in catalysis is limited to simple reactions, and the mechanisms behind their catalytic performance remain unclear. Therefore, a comprehensive perspective on recent studies is needed to understand their catalytic effects for future research. Full article
(This article belongs to the Special Issue Two-Dimensional (2D) Materials in Catalysis)
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