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Catalysts
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Computational Catalysis for Sustainability
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Computational Catalysis for Sustainability

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

Deadline for manuscript submissions: closed (30 June 2024) | Viewed by 713

Special Issue Editors

Prof. Dr. Igor A. Pašti

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Guest Editor
Faculty of Physical Chemistry, University of Belgrade, Studentski Trg 12-16, 11158 Belgrade, Serbia
Interests: computational electrocatalysis; energy conversion and storage; surface chemistry and electrochemistry; carbon materials; graphene
Special Issues, Collections and Topics in MDPI journals
Dr. José R. B. Gomes

E-Mail Website
Guest Editor
Department of Chemistry, CICECO–Aveiro Institute of Materials, University of Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal
Interests: molecular structure; gas-phase thermochemistry; gas-phase reaction profiles; adsorption (chemisorption and physisorption); surface reactions; heterogeneous catalysis
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Kai S. Exner

E-Mail Website
Guest Editor
Faculty of Chemistry, University Duisburg-Essen, Essen, Germany
Interests: theoretical electrocatalysis; materials screening; free-energy diagram; oxygen evolution reaction; chlorine evolution reaction; hydrogen evolution reaction

Special Issue Information

Dear Colleagues,

In the pursuit of a sustainable and clean energy future, computational catalysis stands out as a dynamic and pivotal research field that has witnessed remarkable growth in recent years.  The past decade has seen exponential progress in computational speed and the development of robust software tools, enabling the realization of more realistic models (e.g., defects, solvation, thermal effects, etc.) and the application of powerful analysis techniques for deciphering chemical mechanisms and identifying active sites. Incorporating cutting-edge machine learning and descriptor-based methods has further propelled the exploration of catalyst screening, enabling the identification of promising candidates for sustainable catalysis with unparalleled efficiency.  As computational catalysis continues to evolve, its impact on clean energy solutions and sustainability is expected to become ever more profound.

This Special Issue aims to publish original computational-based investigations and reviews within the broad field of catalysis. This includes the development of new computational techniques and screening methods, as well as the rigorous application of current computational tools for discovering new catalysts, reaction mechanisms, or catalytic processes. All fields of catalysis that are driven by a substantial computational component, including, but not limited to, heterogeneous, homogeneous, organocatalysis, biocatalysis, photocatalysis, electrocatalysis, and environmental catalysis, will be considered.

Prof. Dr. Igor A. Pašti
Dr. José R. B. Gomes
Prof. Dr. Kai Exner
Guest Editors

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. Catalysts 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 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.

Keywords

  • computational catalysis
  • sustainable energy
  • clean energy solutions
  • chemical mechanisms
  • catalyst screening
  • machine learning
  • descriptor-based methods
  • catalyst discovery
  • reaction mechanisms
  • environmental catalysis

Published Papers (1 paper)

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Research

12 pages, 2339 KiB  
Article
Effect of the Second-Shell Coordination Environment on the Performance of P-Block Metal Single-Atom Catalysts for the Electrosynthesis of Hydrogen Peroxide
by Yidi Wu, Yuxiang Zhang and Sen Lin
Catalysts 2024, 14(7), 421; https://doi.org/10.3390/catal14070421 - 30 Jun 2024
Viewed by 481
Abstract
Hydrogen peroxide (H2O2) is an important chemical with a diverse range of industrial applications in chemical synthesis and medical disinfection. The traditional anthraquinone oxidation process, with high energy consumption and complexity, is being replaced by cost-effective and environmentally friendly [...] Read more.
Hydrogen peroxide (H2O2) is an important chemical with a diverse range of industrial applications in chemical synthesis and medical disinfection. The traditional anthraquinone oxidation process, with high energy consumption and complexity, is being replaced by cost-effective and environmentally friendly alternatives. In order to explore suitable catalysts for the electrocatalytic synthesis of H2O2, the stability of B,N-doped graphene loaded with various p-block metal (PM) single atoms (i.e., PM-NxBy: x and y represent the number of atoms of N and B, respectively) and the effects of different numbers and positions of B dopants in the second coordination shell on the catalytic performance were studied by density functional theory (DFT) calculations. The results show that Ga-N4B6 and Sb-N4B6 exhibit enhanced stability and 2e− oxygen reduction reaction (ORR) activity and selectivity. Their thermodynamic overpotential η values are 0.01 V, 0.03 V for Ga-N4B6’s two configurations and 0.02 V, 0 V for Sb-N4B6’s two configurations. Electronic structure calculations indicate that the PM single atom adsorbs OOH* intermediates and transfers electrons into them, resulting in the activation of the O-O bond, which facilitates the subsequent hydrogenation reaction. In summary, Sb-N4B6 and Ga-N4B6 exhibit extraordinary 2e− ORR performance, and their predicted activities are comparable to those of known outstanding catalysts (such as PtHg4 alloy). We propose effective strategies on how to enhance the 2e− ORR activities of carbon materials, elucidate the origin of the activity of potential catalysts, and provide insights for the design and development of electrocatalysts that can be used for H2O2 production. Full article
(This article belongs to the Special Issue Computational Catalysis for Sustainability)
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