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Nanocatalysts for Electrochemical Reactions: Design, Synthesis, and Fundamental Understanding

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Nanochemistry".

Deadline for manuscript submissions: 31 August 2024 | Viewed by 1125

Special Issue Editors

School of Chemical Engineering, Dalian University of Technology, Dalian 116024, China
Interests: electrocatalysis; water splitting; oxygen reduction reaction; synchrotron radiation
College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China
Interests: CO2 reduction; water splitting; controlled synthesis; nanomaterials; electrocatalysis
School of Science, Dalian Maritime University, Dalian 116026, China
Interests: electrocatalysis; nanomaterials; oxygen reduction reaction

Special Issue Information

Dear Colleagues,

The concept of nanocatalysts opens up a new avenue in the field of electrochemistry research and have experienced highly productive decades since the consolidation of this topic. The featuring fine-tuned morphology and microscopic structure were elaborately exploited to access fascinating strain effects, ensemble effects and electronic structure modulations, which demonstrated great potential in diverse electrochemical transformations with distinctive reactivities. Besides, the combined experimental and theoretical studies substantially enriched fundamental understanding of molecular behaviors on surfaces, yielding a framework to understand catalytic trends that can ultimately offer rational guidance toward the development of improved catalysts. To date, the scope of either nanocatalysts or their applications has rapidly expanded, particularly the atomically dispersed catalysts emerge as a recent surge of interest. Moreover, the salient operando techniques and theoretical advances also bring new opportunities to mechanistic insights of complex catalytic network and build on progressive guidelines for catalyst design. Indeed, the thriving nanocatalyst is making its way into unprecedented combinations of rational design and controllable synthesis.

This Special Issue is dedicated to providing a broad survey of the most recent advances in Nanocatalysts for Electrochemical Reactions. Original research articles or reviews that discuss methodologies for synthesis and functionalization of nanocatalysts, structural aspects, catalytic mechanism and properties, and profound perspectives in electrocatalysis fields are welcome.

Dr. Wei Liu
Dr. Feng Hu
Dr. Danyang Wu
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at 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. Molecules 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 2700 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.


  • nanocatalyst
  • electrochemical reaction
  • controllable synthesis
  • reaction mechanism
  • application

Published Papers (1 paper)

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14 pages, 6385 KiB  
Computational Design of Ni6@Pt1M31 Clusters for Multifunctional Electrocatalysts
by Jiaojiao Jia and Dongxu Tian
Molecules 2023, 28(22), 7563; - 13 Nov 2023
Viewed by 773
High-efficiency and low-cost multifunctional electrocatalysts for hydrogen evolution reaction (HERs), oxygen evolution reaction (OERs) and oxygen reduction reaction (ORRs) are important for the practical applications of regenerative fuel cells. The activity trends of core–shell Ni6@M32 and Ni6@Pt1M31 (M [...] Read more.
High-efficiency and low-cost multifunctional electrocatalysts for hydrogen evolution reaction (HERs), oxygen evolution reaction (OERs) and oxygen reduction reaction (ORRs) are important for the practical applications of regenerative fuel cells. The activity trends of core–shell Ni6@M32 and Ni6@Pt1M31 (M = Pt, Pd, Cu, Ag, Au) were investigated using the density functional theory (DFT). Rate constant calculations indicated that Ni6@Pt1Ag31 was an efficient HER catalyst. The Volmer–Tafel process was the kinetically favorable reaction pathway for Ni6@Pt1M31. The Volmer–Heyrovsky reaction mechanism was preferred for Ni6@M32. The Pt active site reduced the energy barrier and changed the reaction mechanism. The ORR and OER overpotentials of Ni6@Pt1Ag31 were calculated to be 0.12 and 0.33 V, indicating that Ni6@Pt1Ag31 could be a promising multifunctional electrocatalyst. Ni6@Pt1M31 core–shell clusters present abundant active sites with a moderate adsorption strength for *H, *O, *OH and *OOH. The present study shows that embedding a single Pt atom onto a Ni@M core–shell cluster is a rational strategy for designing an effective multifunctional electrocatalyst. Full article
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