Catalytic Conversion of CO2 or CO

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

Deadline for manuscript submissions: 30 November 2025 | Viewed by 600

Special Issue Editors

School of Environmental and Chemical Engineering, Yanshan University, Qinhuangdao 066004, China
Interests: heterogeneous catalysis; CO2 conversion and utilization; syngas conversion; nanocatalysts; metal-support interactions

Special Issue Information

Dear Colleagues,

The catalytic conversion of CO2/CO to valuable fuels or chemical products serves as an effective strategy to combat the growing energy crisis. During the process of catalytically converting CO2/CO, the cleavage of the C–O bond still remains a great challenge. Numerous efforts have been dedicated to the development of novel catalysts for CO2/CO conversion, with their structure-function relationships and corresponding catalytic mechanisms being of particular interest to researchers.

This Special Issue will mainly cover research on the catalytic conversion of CO2 or CO. Topics of interest include, but are not limited to, the following:

  • Hydrogenation of CO2/CO to valuable fuels or chemicals;
  • Catalytic processes for CO2/CO conversion;
  • Novel catalysts for CO2/CO conversion;
  • Reaction mechanisms of CO2/CO conversion;
  • Characterization techniques for the catalytic process;
  • Applications of CO2/CO conversion.

If you would like to submit papers for publication in this Special Issue or have any questions, please contact the in-house Editor, Ms. Georgie Guan (georgie.guan@mdpi.com).

Dr. Yaru Zhang
Prof. Dr. Tifeng Jiao
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 2200 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

  • CO2 conversion and utilization
  • CO conversion
  • heterogeneous catalysis
  • novel catalysts
  • reaction mechanism

Benefits of Publishing in a Special Issue

  • Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
  • Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
  • Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
  • External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
  • Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.

Further information on MDPI's Special Issue policies can be found here.

Published Papers (1 paper)

Order results
Result details
Select all
Export citation of selected articles as:

Research

16 pages, 4323 KB  
Article
Atomic-Scale Insights into CO2 and H2O Co-Adsorption on Sr2Fe1.5Mo0.5O6 Surfaces: Role of Electronic Structure and Dual-Site Interactions
by Junbo Wang, Qiankai Zhang, Zixuan Zhang, Sijie He, Nianbo Liang, Yuan Gao, Ke Deng, Yang Wang, Jun Zhou and Kai Wu
Catalysts 2025, 15(9), 884; https://doi.org/10.3390/catal15090884 - 15 Sep 2025
Viewed by 426
Abstract
Co-electrolysis of CO2 and H2O offers a promising route for efficient and controllable syngas production from greenhouse gases and water. However, the atomic-scale reaction mechanism remains elusive, especially on complex oxide surfaces. In this study, we employ density functional theory [...] Read more.
Co-electrolysis of CO2 and H2O offers a promising route for efficient and controllable syngas production from greenhouse gases and water. However, the atomic-scale reaction mechanism remains elusive, especially on complex oxide surfaces. In this study, we employ density functional theory (DFT) to investigate the adsorption and activation of CO2 and H2O on the FeMoO-terminated (001) surface of Sr2Fe1.5Mo0.5O6 (SFM), a double perovskite of growing interest for solid oxide electrolysis. Our results show that CO2 strongly interacts with surface lattice oxygen, adopting a bent configuration with substantial charge transfer. In contrast, H2O binds more weakly at Mo sites through predominantly electrostatic interactions. Co-adsorption analyses reveal a bidirectional interplay: pre-adsorbed H2O enhances CO2 binding by altering its adsorption geometry, whereas pre-adsorbed CO2 weakens H2O adsorption due to competitive site occupation. This balance suggests that moderate co-adsorption may facilitate proton–electron coupling, while excessive coverage of either species suppresses activation of the other. Bader charge analysis, charge density differences, and projected density of states highlight the key role of Fe/Mo–O hybridized states near the Fermi level in mediating surface reactivity. These results, obtained for a perfect defect-free surface, provide a theoretical benchmark for disentangling intrinsic molecule–surface and molecule–molecule interactions, and offer guidance for designing high-performance perovskite electrocatalysts for CO2 + H2O co-electrolysis. Full article
(This article belongs to the Special Issue Catalytic Conversion of CO2 or CO)
Show Figures

Graphical abstract

Back to TopTop