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Molecular Catalysts for CO2 Reduction
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Molecular Catalysts for CO2 Reduction

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Electrochemistry".

Deadline for manuscript submissions: closed (30 September 2023) | Viewed by 9599

Special Issue Editors

Dr. Xinhua Gao

E-Mail Website
Guest Editor
State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, Ningxia University, Yinchuan 750021, China
Interests: CO2 reduction; heterogeneous catalyst; Fischer–Tropsch synthesis; zeolite
Special Issues, Collections and Topics in MDPI journals
Dr. Zhiliang Jin

E-Mail Website
Guest Editor
School of Chemistry and Chemical Engineering, Ningxia Key Laboratory of Solar Chemical Conversion Technology, Key Laboratory for Chemical Engineering and Technology, State Ethnic Affairs Commission, North Minzu University, Yinchuan 750021, China
Interests: clean energy; environmental chemical engineering
Dr. Pengfei Zhu

E-Mail Website
Guest Editor
School of Environmental Science and Engineering, Shaanxi University of Science and Technology, Xi'an 710021, China
Interests: photocatalysis; CO2 conversion; MOFs synthesis and catalytic application
Dr. Qinhong Wei

E-Mail Website
Guest Editor
Department of Chemical Engineering, Zhejiang Ocean University, Zhoushan 316022, China
Interests: CO2 conversion; dry reforming of methane; selective oxidation; heterogeneous catalysis

Special Issue Information

Dear Colleagues,

The continual increase of carbon dioxide (CO2) concentrations in atmosphere is the main reason for global warming. Catalytic reductions of CO2 to fuels and chemicals are generating global interest. Numerous strategies have been developed for CO2 reduction, including photo-catalytic, electro-catalytic, and thermal-catalytic reduction of CO2. Novel catalysts for these process are continuous reported in literatures. The scope of this Special Issue is to provide the frontiers of academic research in molecular catalysts for CO2 reduction. This Special Issue collects original research papers and reviews focused on improving the knowledge of catalytic reduction of CO2, including catalyst synthesis, characterization, and their applications.

Dr. Xinhua Gao
Dr. Zhiliang Jin
Dr. Pengfei Zhu
Dr. Qinhong Wei
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. Molecules is an international peer-reviewed open access semimonthly 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

  • CO2 to valuable products
  • photo-catalytic reduction of CO2
  • electro-catalytic reduction of CO2
  • CO2 catalytic hydrogenation
  • heterogeneous catalysts

Published Papers (6 papers)

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Research

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18 pages, 3407 KiB  
Article
Performance Exploration of Ni-Doped MoS2 in CO2 Hydrogenation to Methanol
by Yongning Yuan, Liyue Qi, Zhuxian Gao, Tuo Guo, Dongdong Zhai, Yurong He, Jingjing Ma and Qingjie Guo
Molecules 2023, 28(15), 5796; https://doi.org/10.3390/molecules28155796 - 1 Aug 2023
Cited by 3 | Viewed by 1427
Abstract
The preparation of methanol chemicals through CO2 and H2 gas is a positive measure to achieve carbon neutrality. However, developing catalysts with high selectivity remains a challenge due to the irreversible side reaction of reverse water gas shift (RWGS), and the [...] Read more.
The preparation of methanol chemicals through CO2 and H2 gas is a positive measure to achieve carbon neutrality. However, developing catalysts with high selectivity remains a challenge due to the irreversible side reaction of reverse water gas shift (RWGS), and the low-temperature characteristics of CO2 hydrogenation to methanol. In-plane sulfur vacancies of MoS2 can be the catalytic active sites for CH3OH formation, but the edge vacancies are more inclined to the occurrence of methane. Therefore, MoS2 and a series of MoS2/Nix and MoS2/Cox catalysts doped with different amounts are prepared by a hydrothermal method. A variety of microscopic characterizations indicate that Ni and Co doping can form NiS2 and CoS2, the existence of these substances can prevent CO2 and H2 from contacting the edge S vacancies of MoS2, and the selectivity of the main product is improved. DFT calculation illustrates that the larger range of orbital hybridization between Ni and MoS2 leads to CO2 activation and the active hydrogen is more prone to surface migration. Under optimized preparation conditions, MoS2/Ni0.2 exhibits relatively good methanol selectivity. Therefore, this strategy of improving methanol selectivity through metal doping has reference significance for the subsequent research and development of such catalysts. Full article
(This article belongs to the Special Issue Molecular Catalysts for CO2 Reduction)
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14 pages, 3164 KiB  
Article
Construction of N-Doped Carbon-Modified Ni/SiO2 Catalyst Promoting Cinnamaldehyde Selective Hydrogenation
by Yongwang Ren, Huizhong Xu, Beibei Han and Jing Xu
Molecules 2023, 28(10), 4136; https://doi.org/10.3390/molecules28104136 - 17 May 2023
Cited by 1 | Viewed by 1096
Abstract
At present, the selective hydrogenation of α, β-unsaturated aldehydes remains a challenge due to competition between unsaturated functional groups (C=C and C=O). In this study, N-doped carbon deposited on silica-supported nickel Mott–Schottky type catalysts (Ni/SiO2@NxC) was prepared for the [...] Read more.
At present, the selective hydrogenation of α, β-unsaturated aldehydes remains a challenge due to competition between unsaturated functional groups (C=C and C=O). In this study, N-doped carbon deposited on silica-supported nickel Mott–Schottky type catalysts (Ni/SiO2@NxC) was prepared for the selective hydrogenation of cinnamaldehyde (CAL) by using the respective hydrothermal method and high-temperature carbonization method. The prepared optimal Ni/SiO2@N7C catalyst achieved 98.9% conversion and 83.1% selectivity for 3-phenylpropionaldehyde (HCAL) in the selective hydrogenation reaction of CAL. By constructing the Mott–Schottky effect, the electron transfer from metallic Ni to N-doped carbon at their contact interface was promoted, and the electron transfer was demonstrated by XPS and UPS. Experimental results indicated that by modulating the electron density of metallic Ni, the catalytic hydrogenation of C=C bonds was preferentially performed to obtain higher HCAL selectivity. Meanwhile, this work also provides an effective way to design electronically adjustable type catalysts for more selective hydrogenation reactions. Full article
(This article belongs to the Special Issue Molecular Catalysts for CO2 Reduction)
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13 pages, 3479 KiB  
Article
The Facet Dependence of CO2 Electroreduction Selectivity on a Pd3Au Bimetallic Catalyst: A DFT Study
by Ming Zheng, Xin Zhou, Yixin Wang, Gang Chen and Mingxia Li
Molecules 2023, 28(7), 3169; https://doi.org/10.3390/molecules28073169 - 2 Apr 2023
Cited by 2 | Viewed by 2136
Abstract
The electrochemical carbon dioxide reduction reaction (CO2RR) has emerged as a promising approach to addressing global energy and environmental challenges. Alloys are of particular importance in these applications due to their unique chemical and physical properties. In this study, the possible [...] Read more.
The electrochemical carbon dioxide reduction reaction (CO2RR) has emerged as a promising approach to addressing global energy and environmental challenges. Alloys are of particular importance in these applications due to their unique chemical and physical properties. In this study, the possible mechanism of the C1 products from the electrochemical reduction of CO2 on four different surfaces of Pd3Au alloy bimetallic catalysts is predicted using the density functional theory. The differences in the number of d-band electrons and the charge distribution and morphology of the different surfaces result in differing catalytic activity and selectivity on the same surface. On different surfaces, Pd3Au alloy bimetallic catalysts have different potential limiting steps in CO2RR, resulting in differing selectivity. The Pd3Au (100) surface has a good selectivity for HER, indicating that the increase in the net charge on the surface of the alloy improves the selectivity for HER. The Pd3Au (211) surface, with a step structure, shows a good selectivity for methanol production from CO2RR. In addition, an electronic structure analysis shows that the selectivity of the reactions involved in the conversion of adsorbates is determined by the difference between the center of the d-band on the top of the catalyst, where the reactant and the product are located. The results of this study may provide some theoretical basis for designing and developing more efficient and selective CO2 reduction catalysts. Full article
(This article belongs to the Special Issue Molecular Catalysts for CO2 Reduction)
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11 pages, 4741 KiB  
Article
Selective Conversion of Glycerol to Methanol over CaO-Modified HZSM-5 Zeolite
by Thachapan Atchimarungsri, Xinhua Gao, Kangzhou Wang, Qingxiang Ma, Jianli Zhang, Subing Fan, Fugui He, Jumei Tian, Prasert Reubroycharoen and Tiansheng Zhao
Molecules 2022, 27(21), 7221; https://doi.org/10.3390/molecules27217221 - 25 Oct 2022
Cited by 3 | Viewed by 1420
Abstract
Biodiesel is generally produced from vegetable oils and methanol, which also generates glycerol as byproduct. To improve the overall economic performance of the process, the selective formation of methanol from glycerol is important in biodiesel production. In the present study, a CaO modified [...] Read more.
Biodiesel is generally produced from vegetable oils and methanol, which also generates glycerol as byproduct. To improve the overall economic performance of the process, the selective formation of methanol from glycerol is important in biodiesel production. In the present study, a CaO modified HZSM-5 zeolite was prepared by an impregnation method and used for the conversion of glycerol to methanol. We found that the 10%CaO/HZSM-5 with Si/Al ratio of 38 exhibited highest selectivity to methanol of 70%, with a glycerol conversion of 100% under 340 ℃ and atmospheric pressure. The characterization results showed that the introduction of a small amount of CaO into the HZSM-5 did not affect the structure of zeolite. The incorporation of HZSM-5 as an acidic catalyst and CaO as a basic catalyst in a synergistic catalysis system led to higher conversion of glycerol and selectivity of methanol. Full article
(This article belongs to the Special Issue Molecular Catalysts for CO2 Reduction)
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Review

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27 pages, 8806 KiB  
Review
Development of Different Kinds of Electrocatalyst for the Electrochemical Reduction of Carbon Dioxide Reactions: An Overview
by Tse-Wei Chen, Shen-Ming Chen, Ganesan Anushya, Ramanujam Kannan, Abdullah G. Al-Sehemi, Saranvignesh Alargarsamy, Pandi Gajendran and Rasu Ramachandran
Molecules 2023, 28(20), 7016; https://doi.org/10.3390/molecules28207016 - 10 Oct 2023
Cited by 1 | Viewed by 1893
Abstract
Significant advancements have been made in the development of CO2 reduction processes for applications such as electrosynthesis, energy storage, and environmental remediation. Several materials have demonstrated great potential in achieving high activity and selectivity for the desired reduction products. Nevertheless, these advancements [...] Read more.
Significant advancements have been made in the development of CO2 reduction processes for applications such as electrosynthesis, energy storage, and environmental remediation. Several materials have demonstrated great potential in achieving high activity and selectivity for the desired reduction products. Nevertheless, these advancements have primarily been limited to small-scale laboratory settings, and the considerable technical obstacles associated with large-scale CO2 reduction have not received sufficient attention. Many of the researchers have been faced with persistent challenges in the catalytic process, primarily stemming from the low Faraday efficiency, high overpotential, and low limiting current density observed in the production of the desired target product. The highlighted materials possess the capability to transform CO2 into various oxygenates, including ethanol, methanol, and formates, as well as hydrocarbons such as methane and ethane. A comprehensive summary of the recent research progress on these discussed types of electrocatalysts is provided, highlighting the detailed examination of their electrocatalytic activity enhancement strategies. This serves as a valuable reference for the development of highly efficient electrocatalysts with different orientations. This review encompasses the latest developments in catalyst materials and cell designs, presenting the leading materials utilized for the conversion of CO2 into various valuable products. Corresponding designs of cells and reactors are also included to provide a comprehensive overview of the advancements in this field. Full article
(This article belongs to the Special Issue Molecular Catalysts for CO2 Reduction)
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13 pages, 2538 KiB  
Review
H2O Derivatives Mediate CO Activation in Fischer–Tropsch Synthesis: A Review
by Shuai Zhang, Kangzhou Wang, Fugui He, Xinhua Gao, Subing Fan, Qingxiang Ma, Tiansheng Zhao and Jianli Zhang
Molecules 2023, 28(14), 5521; https://doi.org/10.3390/molecules28145521 - 19 Jul 2023
Cited by 1 | Viewed by 1058
Abstract
The process of Fischer–Tropsch synthesis is commonly described as a series of reactions in which CO and H2 are dissociated and adsorbed on the metals and then rearranged to produce hydrocarbons and H2O. However, CO dissociation adsorption is regarded as [...] Read more.
The process of Fischer–Tropsch synthesis is commonly described as a series of reactions in which CO and H2 are dissociated and adsorbed on the metals and then rearranged to produce hydrocarbons and H2O. However, CO dissociation adsorption is regarded as the initial stage of Fischer–Tropsch synthesis and an essential factor in the control of catalytic activity. Several pathways have been proposed to activate CO, namely direct CO dissociation, activation hydrogenation, and activation by insertion into growing chains. In addition, H2O is considered an important by-product of Fischer–Tropsch synthesis reactions and has been shown to play a key role in regulating the distribution of Fischer–Tropsch synthesis products. The presence of H2O may influence the reaction rate, the product distribution, and the deactivation rate. Focus on H2O molecules and H2O-derivatives (H*, OH* and O*) can assist CO activation hydrogenation on Fe- and Co-based catalysts. In this work, the intermediates (C*, O*, HCO*, COH*, COH*, CH*, etc.) and reaction pathways were analyzed, and the H2O and H2O derivatives (H*, OH* and O*) on Fe- and Co-based catalysts and their role in the Fischer–Tropsch synthesis reaction process were reviewed. Full article
(This article belongs to the Special Issue Molecular Catalysts for CO2 Reduction)
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