Emerging Research between Active Structures and Catalytic Performance

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

Deadline for manuscript submissions: closed (28 April 2024) | Viewed by 1214

Special Issue Editors


E-Mail Website
Guest Editor
State Key Laboratory of Applied Organic Chemistry, College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, China
Interests: electrocatalysis; oxygen evolution; CO2 reduction; rare earth interface materials; nanomaterials

E-Mail Website
Guest Editor
College of Chemistry, Zhengzhou University, Zhengzhou 450001, China
Interests: DFT; catalysis; machine learning

Special Issue Information

Dear Colleagues,

The relationship between active structures and catalytic performance is a fundamental concept in the field of catalysis, which is the study of the acceleration of chemical reactions using catalysts. Emerging research in the relationship between active structures and catalytic performance is driven by the need for more efficient, sustainable, and selective catalytic processes.

Researchers striving to establish structure–activity relationships, which help predict how changes in the catalyst's active structure will affect its performance. The key points regarding this relationship include active sites or regions, catalyst-specificity, promoters or co-catalysts, deactivation, etc. The design, optimization, and understanding of active structures are key goals in the field of catalysis, with implications for various industries from petrochemicals to environmental remediation.

To better understand and design more efficient and selective catalysts, this Special Issue is dedicated to the trends and directions of nanocatalysis, single-atom catalysis, catalyst promoters and co-catalysts, synergistic catalysis, in situ and operando techniques, computational modeling, heterogeneous to homogeneous catalysis, environmental and sustainable catalysis, catalytic materials for energy conversion, etc. Emerging research in the field of catalysis continues to explore the intricate relationship between active structures and catalytic performance with a focus on developing more efficient and sustainable catalysts.

Prof. Dr. Jie Yin
Dr. Xin Du
Guest Editors

Manuscript Submission Information

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Keywords

  • active structure
  • active sites or regions
  • catalyst-specificity
  • co-catalysts
  • photocatalysis
  • electrocatalysis
  • computational modeling

Published Papers (1 paper)

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Research

10 pages, 4565 KiB  
Communication
2-Propanol Activation on the Low Index Co3O4 Surfaces: A Comparative Study Using Molecular Dynamics Simulations
by Amir Hossein Omranpoor and Stephane Kenmoe
Catalysts 2024, 14(1), 25; https://doi.org/10.3390/catal14010025 - 28 Dec 2023
Viewed by 1015
Abstract
We used ab initio molecular dynamics simulations to compare the activation of 2-propanol on the low index Co3O4 (111), (110) and (001) surfaces in dry conditions. The thermal and surface assisted decomposition of a film of 2-propanol to 2-propoxide on [...] Read more.
We used ab initio molecular dynamics simulations to compare the activation of 2-propanol on the low index Co3O4 (111), (110) and (001) surfaces in dry conditions. The thermal and surface assisted decomposition of a film of 2-propanol to 2-propoxide on the B-termination of each surface was monitored and analyzed. The investigations suggest an activity order of Co3O4 (111) > (110) > (001). On all surfaces, the Co3+ serve as adsorption sites. On the B-terminated (111) surface, full dissociation of all 2-propanol molecules at the interface is observed, accompanied by a Mars-van Krevelen-type mechanism upon pre-hydroxylation of the surface. The active regions show Co3+–O2-propoxide–Co2+ bridges where the coordinatively unsaturated Co2+ ions also participate in the adsorption and decomposition of 2-propanol. On the (110) surface, 2-propanol dissociation is driven by temperature, which activates the two-fold coordinatively unsaturated surface oxygens. The (001) surface on which almost no dissociation occurs is the least active. No formation of acetone is observed in the simulations conditions on all surfaces. Full article
(This article belongs to the Special Issue Emerging Research between Active Structures and Catalytic Performance)
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