Catalytic Activity of Two-Dimensional Materials and Their Heterostructures

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

Deadline for manuscript submissions: 31 August 2025 | Viewed by 1144

Special Issue Editors

Special Issue Information

Dear Colleagues,

Two-dimensional (2D) materials, such as graphene, transition metal dichalcogenides (TMDs), and their heterostructures, are notable for their remarkable catalytic properties because of their large surface area, atomic thickness, and tunable electronic characteristics. Graphene, renowned for its exceptional electrical conductivity and large surface area, facilitates various catalytic processes, particularly when modified with functional groups or doped with other elements. TMDs, including MoS₂, WS₂, and others, are famous for their active edge sites and the ability to alter electronic properties through doping or structural changes. These features make TMDs especially effective in electrocatalytic applications like hydrogen evolution reactions and oxygen reduction reactions. It should be noted that combining 2D materials into heterostructures enhances charge transfer and reaction kinetics at the interfaces, resulting in synergistic effects that greatly improve catalytic performance.

2D materials and their heterostructures offer exciting opportunities and become a critical area of study in developing advanced catalysts with tailored properties for diverse applications, including energy conversion, storage, and environmental remediation. This Special Issue aims to showcase the latest advancements in understanding and optimizing the catalytic activity of 2D materials and their heterostructures. We encourage researchers from both academia and industry to contribute original research articles and topical reviews that address, but are not limited to:

  • Mechanisms and insights into the catalytic activity of 2D materials.
  • Innovations in synthesis and functionalization for improved catalytic performance.
  • Theoretical and experimental studies on catalytic applications in energy conversion and environmental remediation.
  • Heterostructures and their impact on catalytic efficiency.

We cannot wait to see how your valuable contributions will enhance our knowledge and use of catalytic 2D materials and their heterostructures.

Dr. Sake Wang
Dr. Nguyen Tuan Hung
Dr. Minglei Sun
Guest Editors

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Keywords

  • catalytic application
  • two-dimensional materials
  • heterostructures
  • charge transfer
  • electrical conductivity
  • hydrogen evolution reaction
  • oxygen reduction reactions

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Published Papers (2 papers)

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Research

12 pages, 3697 KiB  
Article
Ni-Doped Co-Based Metal–Organic Framework with Its Derived Material as an Efficient Electrocatalyst for Overall Water Splitting
by Jingyuan Zhang, Hui Ni, Jianing Yu and Bin Zhao
Catalysts 2025, 15(4), 355; https://doi.org/10.3390/catal15040355 - 5 Apr 2025
Viewed by 344
Abstract
Composite catalysts combining a metal–organic framework (MOF) with its derivatives have attracted significant attention in electrocatalysis due to their unique properties. In this study, we report the synthesis of a Ni-doped Co-1,4-benzenedicarboxylate (defined as Co3Ni1BDC) metal–organic framework via a [...] Read more.
Composite catalysts combining a metal–organic framework (MOF) with its derivatives have attracted significant attention in electrocatalysis due to their unique properties. In this study, we report the synthesis of a Ni-doped Co-1,4-benzenedicarboxylate (defined as Co3Ni1BDC) metal–organic framework via a straightforward solvothermal method, aiming to enhance oxygen evolution reaction (OER) activity. The introduction of Ni modulated the electronic structure, yielding high catalytic activity with an overpotential (η100) of 300 mV and excellent stability for the OER. The Co3Ni1BDC material was further encapsulated with Co2P nanoparticles via a controlled phosphating annealing process, forming a hybrid electrocatalyst (Co3Ni1BDC@Co2P) to boost hydrogen evolution reaction (HER) performance. The Co3Ni1BDC@ Co2P catalysts exhibited superior HER performance with low overpotentials of η10 = 20 mV and η100 = 127 mV, outperforming the Co3Ni1BDC precursor. An alkaline electrolyzer assembled with Co3Ni1BDC//Co3Ni1BDC@Co2P achieved a cell voltage of 1.70 V at a current density of 20 mA cm−2. This work provides a valuable idea for designing efficient electrocatalysts for overall water splitting. Full article
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13 pages, 6118 KiB  
Article
Computational Study of Tri-Atomic Catalyst-Loaded Two-Dimensional Graphenylene for Overall Water Splitting
by Zhenghao Li, Haifeng Wang and Yan Gao
Catalysts 2025, 15(4), 296; https://doi.org/10.3390/catal15040296 - 21 Mar 2025
Viewed by 316
Abstract
As the energy crisis and environmental pollution continue to intensify, the demand for clean energy has increased. Using two-dimensional materials to catalyze overall water splitting is an important pathway for clean energy production. This study investigated the catalytic hydrogen evolution reaction (HER), oxygen [...] Read more.
As the energy crisis and environmental pollution continue to intensify, the demand for clean energy has increased. Using two-dimensional materials to catalyze overall water splitting is an important pathway for clean energy production. This study investigated the catalytic hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR) of tri-atomic clusters supported on a two-dimensional material, graphenylene (GPN). The structural stability of GPN was thoroughly investigated, and materials were employed as substrates to support a series of 28 distinct trimer clusters composed of 3d, 4d, and 5d transition metals. Ideal combinations of these systems were screened and designed. The loading configurations of TM3@GPN in two different systems were systematically studied. The stability of the catalyst was assessed by calculating the binding and cohesive energies and by performing molecular dynamics simulations, to confirm the catalyst stability. The optimal bifunctional catalysts for overall water splitting were identified as Au3@GPN, Pt3@GPN, and Pd3@GPN, all of which demonstrated superior overall water splitting performance. As a novel two-dimensional material, biphenylene-based materials, when used to support metal clusters as bifunctional catalysts for water splitting, represent an efficient and innovative approach. Full article
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