Catalysis for Selective Hydrogenation of CO and CO2, 2nd Edition

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

Deadline for manuscript submissions: 31 July 2024 | Viewed by 2887

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Key Laboratory of Syngas Conversion of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi'an 710119, China
Interests: heterogeneous catalysis; Fischer-Tropsch synthesis; dry reforming of methane; carbon dioxide hydrogenation; oxidative dehydrogenation of alkanes with carbon dioxide
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Dear Colleagues,

The heterogeneously catalytic hydrogenation of CO & CO2 to hydrocarbons or oxygenates is one of the most important directions in the domain of C1 chemistry & chemical engineering. In the last several decades, significant progresses have been achieved in advancing the catalysis science and promoting the development of the pertinent and related industrial processes. However, controlling the selectivity of the targeted products, e.g., different hydrocarbons or grouped hydrocarbons such as lower olefins, is still a great challenge. Moreover, the rational design and/or the precise preparation of high-performance catalysts are still important issues, which require more attention. At the same time, carbon neutrality and the potential rise of green hydrogen have led to renewed interest in the hydrogenation of CO2 as a cheap carbon source. Thus, this Special Issue of Catalysts refers to the progress and innovations in the aspects of catalyst design/development and mechanistic understandings on the selective synthesis of hydrocarbons or oxygenates. Both review and original research articles on the hydrogenation of CO & CO2 are welcomed, with topics including but not limited to the following. This Special Issue is the second edition of the successful Special Issue with the same title, https://www.mdpi.com/journal/catalysts/special_issues/6KA7Z7R72I. If you would like to submit papers to this Special Issue or have any questions, please contact the editor, Mr. Ives Liu ([email protected]).

  • Fischer-Tropsch synthesis;
  • CO and/or CO2 methanation;
  • Hydrogenation of CO and/or CO2 to olefins;
  • Hydrogenation of CO and/or CO2 to aromatics;
  • Selective synthesis of oxygenates such as DME and alcohols;
  • New tandem process coupled with the hydrogenation of CO and/or CO2.

Prof. Dr. Zhong-Wen Liu
Guest Editor

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Keywords

  • carbon monoxide
  • carbon dioxide
  • hydrogenation
  • hydrocarbons
  • oxygenates
  • heterogeneous catalysis

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Published Papers (3 papers)

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Research

11 pages, 2861 KiB  
Article
Theoretical Study of Reversible Hydrogenation of CO2 to Formate Catalyzed by Ru(II)–PN5P, Fe(II)–PN5P, and Mn(I)–PN5P Complexes: The Effect of the Transition Metal Center
by Lingqiang Meng, Lihua Yao and Jun Li
Catalysts 2024, 14(7), 440; https://doi.org/10.3390/catal14070440 - 9 Jul 2024
Viewed by 341
Abstract
In 2022, Beller and coworkers achieved the reversible hydrogenation of CO2 to formic acid using a Mn(I)–PN5P complex with excellent activity and reusability of the catalyst . To understand the detailed mechanism for the reversible hydrogen release–storage process, especially the [...] Read more.
In 2022, Beller and coworkers achieved the reversible hydrogenation of CO2 to formic acid using a Mn(I)–PN5P complex with excellent activity and reusability of the catalyst . To understand the detailed mechanism for the reversible hydrogen release–storage process, especially the effects of the transition metal center in this process, we employed DFT calculations according to which Ru(II) and Fe(II) are considered as two alternatives to the Mn(I) center. Our computational results showed that the production of formic acid from CO2 hydrogenation is not thermodynamically favorable. The reversible hydrogen release–storage process actually occurs between CO2/H2 and formate rather than formic acid. Moreover, Mn(I) might not be a unique active metal for the reversible hydrogenation of CO2 to formate; Ru(II) would be a better option. Full article
(This article belongs to the Special Issue Catalysis for Selective Hydrogenation of CO and CO2, 2nd Edition)
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18 pages, 4997 KiB  
Article
A DFT Study of CO Hydrogenation on Graphene Oxide: Effects of Adding Mn on Fischer–Tropsch Synthesis
by Hanieh Bakhtiari, Saeedeh Sarabadani Tafreshi, Mostafa Torkashvand, Majid Abdouss and Nora H. de Leeuw
Catalysts 2024, 14(5), 294; https://doi.org/10.3390/catal14050294 - 28 Apr 2024
Viewed by 1030
Abstract
The hydrogenation of carbon monoxide (CO) offers a promising avenue for reducing air pollution and promoting a cleaner environment. Moreover, by using suitable catalysts, CO can be transformed into valuable hydrocarbons. In this study, we elucidate the mechanistic aspects of the catalytic conversion [...] Read more.
The hydrogenation of carbon monoxide (CO) offers a promising avenue for reducing air pollution and promoting a cleaner environment. Moreover, by using suitable catalysts, CO can be transformed into valuable hydrocarbons. In this study, we elucidate the mechanistic aspects of the catalytic conversion of CO to hydrocarbons on the surface of manganese-doped graphene oxide (Mn-doped GO), where the GO surface includes one OH group next to one Mn adatom. To gain insight into this process, we have employed calculations based on the density functional theory (DFT) to explore both the thermodynamic properties and reaction energy barriers. The Mn adatoms were found to significantly activate the catalyst surface by providing stronger adsorption geometries. Our study concentrated on two mechanisms for CO hydrogenation, resulting in either CH4 production via the reaction sequence CO → HCO → CH2O → CH2OH → CH2 → CH3 → CH4 or CH3OH formation through the CO → HCO → CH2O → CH2OH → CH3OH pathway. The results reveal that both products are likely to be formed on the Mn-doped GO surface on both thermodynamic grounds and considering the reaction energy barriers. Furthermore, the activation energies associated with each stage of the synthesis show that the conversion reactions of CH2 + OH → CH3 + O and CH2O + OH → CH2OH + O with energy barriers of 0.36 and 3.86 eV are the fastest and slowest reactions, respectively. The results also indicate that the reactions: CH2OH + OH → CH2 + O + H2O and CH2OH + OH → CH3OH + O are the most exothermic and endothermic reactions with reaction energies of −0.18 and 1.21 eV, respectively, in the catalytic pathways. Full article
(This article belongs to the Special Issue Catalysis for Selective Hydrogenation of CO and CO2, 2nd Edition)
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14 pages, 5444 KiB  
Article
Developing Multifunctional Fe-Based Catalysts for the Direct Hydrogenation of CO2 in Power Plant Flue Gas to Light Olefins
by Likui Feng, Shuai Guo, Zhiyong Yu, Yijie Cheng, Julan Ming, Xiaoning Song, Qiuyang Cao, Xiaofeng Zhu, Guanghui Wang, Di Xu and Mingyue Ding
Catalysts 2024, 14(3), 204; https://doi.org/10.3390/catal14030204 - 20 Mar 2024
Cited by 1 | Viewed by 1055
Abstract
The hydrogenation of carbon dioxide (CO2) to produce light olefins is one of the most promising ways to utilize CO2 in power plant flue gas. However, the low concentration of CO2 (~10%) and the existence of water steam in [...] Read more.
The hydrogenation of carbon dioxide (CO2) to produce light olefins is one of the most promising ways to utilize CO2 in power plant flue gas. However, the low concentration of CO2 (~10%) and the existence of water steam in the flue gas pose great challenges for the catalyst design. To address these problems, we introduced a Mg promoter and hydrophobic component into the Fe-based catalyst to improve the CO2 adsorption capacity and weaken the negative effects of water. The yield of light olefins on an optimized multifunctional Fe-based catalyst increased by 37% in low-concentration CO2 hydrogenation with water steam. A variety of characterizations proved that the Mg promoter played critical roles in regulating the adsorption capacity of CO2, increasing the surface electron density of Fe species, and promoting the formation of iron carbide active sites. The hydrophobic component mainly contributed to constraining the oxidation of iron carbides via water steam. It benefited from the rational design of the catalyst, showing how our multifunctional Fe-based catalyst has great potential for practical application in CO2 utilization. Full article
(This article belongs to the Special Issue Catalysis for Selective Hydrogenation of CO and CO2, 2nd Edition)
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