Computational Design of Solid Catalysts for Electrocatalysis and Photocatalysis

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

Deadline for manuscript submissions: 31 July 2024 | Viewed by 1988

Special Issue Editor

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Guest Editor
Changshu Institute of Technology, Changshu, China
Interests: materials design; computational materials; surface catalysis; energy storage; electrocatalysis; gas separation

Special Issue Information

Dear Colleagues,

To solve the increasingly serious environmental and energy crisis, electrocatalysis and photocatalysis have attracted numerous scientific attention. As a powerful tool, the rational design of materials by computational approaches (mainly first-principles or DFT calculations) has been widely applied in developing high-performance catalysts. Especially, the energy conversion process such as hydrogen evolution reaction (HER), hydrogen oxidation reaction (HOR), nitrogen reduction reaction (NRR), carbon dioxide reduction reaction (CRR), oxygen reduction reaction (ORR), oxygen evolution reaction (OER), nitric oxide reduction reaction (NORR) and so on, could be well simulated and elucidated by the computational approaches. The rapid development of the above-mentioned energy conversion process results in great demand for high-performance, low-cost, and structurally stable solid catalysts, which makes their rational design of high importance.

We are pleased to invite you to submit theoretical work on the computational design of solid catalysts for electrocatalysis and photocatalysis.

This Special Issue aims to provide a platform for investigations that combine computational materials with electrocatalysis and photocatalysis, including the development of new principles, new strategies, new computational methods, or new catalytic processes for the design of solid catalysts, as well as the enhancement in the catalytic performance of solid catalysts by introducing vacancy, dopants or surface modification.

In this Special Issue, original research articles and reviews are welcome, with a broad range of topics related to computational materials and solid catalysts, but not limited to the following:

  • Computational design of electrocatalysts for HER, HOR, ORR, OER, NRR, CRR, NORR, etc.
  • Computational design of photocatalysts for the above catalytic process.
  • Enhancement of catalytic activity or catalytic performance on the solid catalysts by computational approaches.
  • Combined theoretical and experimental work on solid electrocatalysts or photocatalysts.

I look forward to receiving your contributions.

Prof. Dr. Huilong Dong
Guest Editor

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  • rational design
  • DFT calculations
  • first-principles calculations
  • surface adsorption
  • electrocatalysis
  • photocatalysis
  • solid catalysts

Published Papers (1 paper)

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12 pages, 3350 KiB  
Computational Modelling of Pyrrolic MN4 Motifs Embedded in Graphene for Catalyst Design
by Jian Liang Low and Beate Paulus
Catalysts 2023, 13(3), 566; - 10 Mar 2023
Cited by 2 | Viewed by 1565
Carbon-based materials doped with metal and nitrogen (M-N-Cs) have promising potential in electrocatalytic applications with the advantage of material sustainability. MN4 motifs incorporated into a carbon lattice are generally known to be responsible for the activity of these materials. While many computational [...] Read more.
Carbon-based materials doped with metal and nitrogen (M-N-Cs) have promising potential in electrocatalytic applications with the advantage of material sustainability. MN4 motifs incorporated into a carbon lattice are generally known to be responsible for the activity of these materials. While many computational studies assume the tetrapyridinic MN4 motifs, recent studies have elucidated the role of tetrapyrrolic MN4 motifs in electrocatalysis. Using density functional theory, we constructed and compared various structural models to study the incorporation of tetrapyrrolic and tetrapyridinic MN4 motifs in 2D carbon materials and analyzed the type of interactions between each metal species and the N4 site. We further quantified the relative affinity of various metal species to the two types of N4 site. Upon analysis of energies, bond lengths, electronic population and charges, we found that metals that exhibit highly ionic binding characters have a greater affinity towards tetrapyrrolic MN4 motifs compared to species that participate in covalent interactions with the π-system. Furthermore, the binding strength of each species in the N4 site depend on the electronegativity as well as the availability of orbitals for accepting electrons from the π-system. Full article
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