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Catalysts
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DFT Study on Electrocatalysis
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DFT Study on Electrocatalysis

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

Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 5549

Special Issue Editor

Dr. Xue Yong

E-Mail Website
Guest Editor
Department of Chemistry, The University of Sheffield, Sheffield S3 7HF, UK
Interests: molecular dynamics simulations; DFT; carbon dots; CO2 reduction
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

A suitable catalyst that is characterized by high activity and selectivity plays a key role in important electrochemical catalytic reactions, including carbon dioxide reduction, H2O2 generation, N2 reduction, water splitting, fuel cell electrocatalysis, ammonia synthesis, and so on. These reactions are critical for the development of clean technologies.

An important issue in the design of high-performance electrocatalysts is understanding the reaction mechanisms and identifying factors limiting activity and selectivity. The use of computational techniques, e.g., density functional theory, high throughput calculations, and machine learning, represents a powerful tool that plays a crucial role in the development of electrocatalysts for different reactions. These approaches provide insights for understanding the properties of fundamental materials and design of new catalyst materials.

This Special Issue will present the most recent and significant developments in computational catalysts. Original papers on the above topics and short reviews are welcome for submission. 

Dr. Xue Yong
Guest Editor

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
  • Density Functional Theory
  • High Throughput Calculations
  • Machine Learning
  • Carbon Dots
  • CO2 Reduction
  • Electrochemical Catalytic Reactions Electrocatalysts

Published Papers (3 papers)

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Research

9 pages, 3924 KiB  
Communication
Dual Metal Site Fe Single Atom Catalyst with Improved Stability in Acidic Conditions
by Yuehua Wang, Shuang Li, Rui Xu, Junpeng Chen, Yifan Hao, Ke Li, Yan Li, Yingmei Li and Jing Wang
Catalysts 2023, 13(2), 418; https://0-doi-org.brum.beds.ac.uk/10.3390/catal13020418 - 16 Feb 2023
Viewed by 1628
Abstract
Dual atom catalysts (DACs) not only retain uniform active sites and high atomic utilization efficiency as the single atom catalysts, but the two adjacent metal sites also cooperate and play a synergistic role to achieve additional benefits. However, the relationships connecting their dual-site [...] Read more.
Dual atom catalysts (DACs) not only retain uniform active sites and high atomic utilization efficiency as the single atom catalysts, but the two adjacent metal sites also cooperate and play a synergistic role to achieve additional benefits. However, the relationships connecting their dual-site synergistic effects on catalytic performance are not well rationalized due to limited pairs available from experiments. Herein, Fe/M dual sites supported by nitrogen doped carbon (Fe/M-N-C whereby M from 3 d–5 d electron containing transition metals) have been screened as an oxygen reduction reaction (ORR) catalyst. The results show that the absorption strength of ORR intermediates on four nitrogen coordinated metals is weaker than the three coordinated metals, which promotes favourable ORR activities. As a result, we recommended FeIr, FeRh, FeRu and FeOs as promising ORR catalysts. Ab initio molecular dynamic (AIMD) simulations suggest Fe/M-N-C (M = Ir, Rh, Ru and Os) catalysts with encouraging structural stability at room temperature. Furthermore, it is found that the nitrogen atoms in-between metals are vulnerable sites for proton attacking, yet the protonation process demands high energy, even under O2 atmosphere, which underlines good tolerance under acidic conditions. This work provides a broad understanding of Fe based catalyst and a new direction for catalytic design. Full article
(This article belongs to the Special Issue DFT Study on Electrocatalysis)
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14 pages, 3015 KiB  
Article
First-Principles Study of Stability and N2 Activation on the Octahedron RuRh Clusters
by Nan Zhang, Lixia Ma, Luo Huang, Houyu Zhu and Ruibin Jiang
Catalysts 2022, 12(8), 881; https://0-doi-org.brum.beds.ac.uk/10.3390/catal12080881 - 11 Aug 2022
Viewed by 1471
Abstract
The geometric and electronic structures of different octahedron RuRh clusters are studied using density functional theory calculations. The binding energy, electronic structure, and energy gap of the clusters have been obtained to determine the possible stable structures. The results show that the Ru [...] Read more.
The geometric and electronic structures of different octahedron RuRh clusters are studied using density functional theory calculations. The binding energy, electronic structure, and energy gap of the clusters have been obtained to determine the possible stable structures. The results show that the Ru4Rh2 cluster is the most stable structure which has D4h symmetry with the largest ionization potential, smallest affinity energy and larger energy gap. Furthermore, the information on adsorption and dissociation of multiple nitrogen molecules and the density of state for the octahedral Ru4Rh2 cluster is analyzed. The dissociation barrier of three nitrogen molecules further decreases to 1.18 eV with an increase in the number of N2 molecules. The co-adsorption of multiple N2 molecules facilitates the dissociation of N2 on the Ru4Rh2 cluster. The strong interaction between the antibonding orbital of N2 and the d orbital of the Ru4Rh2 cluster is illustrated by calculating and analyzing the results of PDOS, which stretches the N−N bond length and reduces the activation energy to dissociation. The antibonding orbital of the nitrogen molecule shows distinct and unique catalytic activity for the dissociation of the adsorbed nitrogen molecule on the octahedral Ru4Rh2 cluster. Full article
(This article belongs to the Special Issue DFT Study on Electrocatalysis)
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12 pages, 5404 KiB  
Article
Density Functional Theory Study on the Influence of Cation and Anion Elements Doping on the Surface of Ti3C2 on the Adsorption Performance of Formaldehyde
by Qianyu Guo, Baikang Zhu, Zhouhao Zhu, Mengshan Chen and Jian Guo
Catalysts 2022, 12(4), 387; https://0-doi-org.brum.beds.ac.uk/10.3390/catal12040387 - 30 Mar 2022
Cited by 4 | Viewed by 1886
Abstract
Based on the generalized gradient approximation of density functional theory, the geometric structure and electronic properties of the intrinsic Ti3C2 and Cu-, Pt-, Co-, Si-, F-, Cl- or Br-doped Ti3C2 are optimized, and the adsorption process of [...] Read more.
Based on the generalized gradient approximation of density functional theory, the geometric structure and electronic properties of the intrinsic Ti3C2 and Cu-, Pt-, Co-, Si-, F-, Cl- or Br-doped Ti3C2 are optimized, and the adsorption process of HCHO on the surface of the intrinsic Ti3C2 and doped Ti3C2 is calculated. The effects of adsorption energy, stability, DOS and doping on bond length were discussed. The results show that the adsorption energy of the intrinsic Ti3C2 crystal plane at the top site is the strongest, at −7.58 eV. The optimal adsorption sites of HCHO on various doping systems are Cu-Top, Pt-Top, Co-Top, Si-Hollow, Cl-Hollow, F-Bridge and Br-Hollow, respectively. Among the doped elements, anion (F, Cl, Br) doping at each adsorption site generally reduces the formaldehyde adsorption activity of the substrate; cationic doping (Cu, Pt, Co, Si) enhances the adsorption activity of the substrate for formaldehyde at most of the adsorption sites, indicating that the modification effect of anions on Ti3C2 is not as good as that of cations. The adsorption capacity of Si-doped Ti3C2 for formaldehyde was significantly improved. Compared with the intrinsic Ti3C2 crystal plane at the same adsorption site, the adsorption activity of HCHO was improved, and the highest adsorption energy was −8.09 eV. Full article
(This article belongs to the Special Issue DFT Study on Electrocatalysis)
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