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Computational catalysis on the conversion of CO to methane—an update

Frontiers of Chemical Science and Engineering 2024, Volume 18, Issue 11, doi: 10.1007/s11705-024-2484-3

Abstract: The reliance on fossil fuels intensifies CO2 emissions, worsening political and environmental challenges. CO2 capture and conversion present a promising solution, influenced by industrialization and urbanization. In recent times, catalytic conversion of CO2 into fuels and chemical precursors, particularly methane, are gaining traction for establishing a sustainable, carbon-neutral economy due to methane’s advantages in renewable energy applications. Though homogeneous and heterogeneous catalysts are available for the conversion of CO2 to methane, the efficiency is found to be higher in heterogeneous catalysts. Therefore, this review focuses only on the heterogeneous catalysts. In this context, the efficient heterogeneous catalysts with optimum utility are yet to be obtained. Therefore, the quest for suitable catalyst for the catalytic conversion of CO2 to CH4 is still continuing and designing efficient catalysts requires assessing their synthetic feasibility, often achieved through computational methods like density functional theory simulations, providing insights into reaction mechanisms, rate-limiting steps, catalytic cycle, activation of C=O bonds and enhancing understanding while lowering costs. In this context, this review examines the conversion of CO2 to CH4 using seven distinct types of catalysts, including single and double atom catalysts, metal organic frameworks, metalloporphyrins, graphdiyne and graphitic carbon nitrite and alloys with some case studies. The main focus of this review is to offer a detailed and extensive examination of diverse catalyst design approaches and their utilization in CH4 production, with a specific emphasis on computational aspects. It explores the array of design methodologies used to identify reaction pathways and investigates the critical role of computational tools in their refinement and enhancement. We believe this review will help budding researchers to explore the possibilities of designing catalysts for the CO2 to CH4 conversion from computational framework.

Keywords: computational catalysis     single atom catalyst     CO2 reduction     metalloporphyrins     double-atom    

Recent advances in cycloaddition of CO with epoxides: halogen-free catalysis and mechanistic insights

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 12,   Pages 1879-1894 doi: 10.1007/s11705-023-2354-4

Abstract: In this review, we systematically discussed the halogen-free catalysis for cycloaddition of CO2<

Keywords: carbon dioxide     halogen-free catalysis     cyclic carbonate     mechanistic insight    

Application of heterogeneous catalysis to biodiesel synthesis using microalgae oil

Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 5, doi: 10.1007/s11783-020-1343-9

Abstract:

• Microalgae oil application for biodiesel synthesis is discussed.

Keywords: Biodiesel     Heterogeneous catalysis     Transesterification     Microalgae oil    

Plasma-catalysis: Is it just a question of scale?

J. Christopher Whitehead

Frontiers of Chemical Science and Engineering 2019, Volume 13, Issue 2,   Pages 264-273 doi: 10.1007/s11705-019-1794-3

Abstract: It is concluded that plasma-catalysis is best regarded as conventional catalysis perturbed by the presenceThe sometimes used description “plasma-activated catalysis” is an apt one.

Keywords: plasma catalysis     plasma-activated catalysis     non-thermal plasma     CO2 conversion    

Frontiers of Catalysis Chemistry and Technology

Frontiers of Chemical Science and Engineering 2018, Volume 12, Issue 1,   Pages 1-2 doi: 10.1007/s11705-018-1704-0

Preface to special issue on “Advanced Materials and Catalysis

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 6,   Pages 1357-1359 doi: 10.1007/s11705-021-2119-x

Scaling up of cluster beam deposition technology for catalysis application

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 6,   Pages 1360-1379 doi: 10.1007/s11705-021-2101-7

Abstract: the low throughput of the physical synthesis method has severely constrained its wider adoption for catalysis

Keywords: nanoparticle     cluster     cluster beam deposition     magnetron sputtering     heterogeneous catalysis    

Cr-containing wastewater treatment based on Cr self-catalysis: a critical review

Frontiers of Environmental Science & Engineering 2024, Volume 18, Issue 1, doi: 10.1007/s11783-024-1761-1

Abstract:

● Cr self-catalysis behaviors during Cr-initiated AOPs were described

Keywords: Self-catalysis     Cr-initiated AOPs     Cr transformation     Cr intermediates     Cr-containing wastewater    

Shape selective catalysis in methylation of toluene: Development, challenges and perspectives

Jian Zhou, Zhicheng Liu, Yangdong Wang, Dejin Kong, Zaiku Xie

Frontiers of Chemical Science and Engineering 2018, Volume 12, Issue 1,   Pages 103-112 doi: 10.1007/s11705-017-1671-x

Abstract: molecular engineering” process to realize directional conversion of toluene/methanol molecules by selective catalysis

Keywords: shape selective catalysis     methylation of toluene    

Preface to special issue on “Engineering Nanostructured Materials for Advanced Energy and Environmental Catalysis

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 11,   Pages 1621-1622 doi: 10.1007/s11705-023-2365-1

Abstract: Preface to special issue on “Engineering Nanostructured Materials for Advanced Energy and Environmental Catalysis

Hollow carbon spheres and their noble metal-free hybrids in catalysis

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 6,   Pages 1380-1407 doi: 10.1007/s11705-021-2097-z

Abstract: Herein, we overview hollow carbon sphere-based materials and their noble metal-free hybrids in catalysispossible applications for non-noble metal/hollow carbon sphere hybrids in the area of energy-related catalysischallenges and opportunities offered by hollow carbon spheres from the perspective of synthesis and catalysis

Keywords: hollow carbon spheres     functionalization     noble metal-free     catalysis    

Pd nano-catalyst supported on biowaste-derived porous nanofibrous carbon microspheres for efficient catalysis

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 9,   Pages 1289-1300 doi: 10.1007/s11705-023-2299-7

Abstract: applicability to a broad range of aromatic aldehydes, suggesting its potential use in green industrial catalysis

Keywords: biowaste chitin     nanofibrous     palladium     nano-catalyst     catalysis    

Catalysis of semihydrogenation of acetylene to ethylene: current trends, challenges, and outlook

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 7,   Pages 1031-1059 doi: 10.1007/s11705-021-2113-3

Abstract: Ethylene is an important feedstock for various industrial processes, particularly in the polymer industry. Unfortunately, during naphtha cracking to produce ethylene, there are instances of acetylene presence in the product stream, which poisons the Ziegler–Natta polymerization catalysts. Thus, appropriate process modification, optimization, and in particular, catalyst design are essential to ensure the production of highly pure ethylene that is suitable as a feedstock in polymerization reactions. Accordingly, carefully selected process parameters and the application of various catalyst systems have been optimized for this purpose. This review provides a holistic view of the recent reports on the selective hydrogenation of acetylene. Previously published reviews were limited to Pd catalysts. However, effective new metal and non-metal catalysts have been explored for selective acetylene hydrogenation. Updates on this recent progress and more comprehensive computational studies that are now available for the reaction are described herein. In addition to the favored Pd catalysts, other catalyst systems including mono, bimetallic, trimetallic, and ionic catalysts are presented. The specific role(s) that each process parameter plays to achieve high acetylene conversion and ethylene selectivity is discussed. Attempts have been made to elucidate the possible catalyst deactivation mechanisms involved in the reaction. Extensive reports suggest that acetylene adsorption occurs through an active single-site mechanism rather than via dual active sites. An increase in the reaction temperature affords high acetylene conversion and ethylene selectivity to obtain reactant streams free of ethylene. Conflicting findings to this trend have reported the presence of ethylene in the feed stream. This review will serve as a useful resource of condensed information for researchers in the field of acetylene-selective hydrogenation.

Keywords: selectivity     hydrogenation     acetylene     ethylene     palladium    

Single-atom catalysis: a promising avenue for precisely controlling reaction pathways

Frontiers of Chemical Science and Engineering 2024, Volume 18, Issue 7,   Pages 79-79 doi: 10.1007/s11705-024-2434-0

Abstract: Recent studies have showcased SACs with robust capabilities for precise catalysis, specifically targeting

Keywords: single atom catalysts     selective oxidation     CO2RR     bond coupling    

Multifunctional heteroatom zeolites: construction and applications

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 6,   Pages 1462-1486 doi: 10.1007/s11705-021-2099-x

Abstract: Multifunctional heteroatom zeolites have drawn broad attentions due to the possible synergistic effects in the catalytic reactions. Remarkable achievements have been made on the synthesis, characterization and catalytic applications of multifunctional heteroatom zeolite, while a review on this important topic is still missing. Herein, current research status of multifunctional heteroatom zeolites is briefly summarized, aiming to boost further researches. First, the synthesis strategies toward heteroatom zeolites are introduced, including the direct synthesis and postsynthesis routes; then, the spectroscopic techniques to identify the existing states of heteroatom sites and the corresponding physiochemical properties are shown and compared; finally, the catalytic applications of multifunctional heteroatom zeolites in various chemical reactions, especially in one-step tandem reactions, are discussed.

Keywords: zeolite     multifunctional active sites     heteroatom     characterization     catalysis    

Title Author Date Type Operation

Computational catalysis on the conversion of CO to methane—an update

Journal Article

Recent advances in cycloaddition of CO with epoxides: halogen-free catalysis and mechanistic insights

Journal Article

Application of heterogeneous catalysis to biodiesel synthesis using microalgae oil

Journal Article

Plasma-catalysis: Is it just a question of scale?

J. Christopher Whitehead

Journal Article

Frontiers of Catalysis Chemistry and Technology

Journal Article

Preface to special issue on “Advanced Materials and Catalysis

Journal Article

Scaling up of cluster beam deposition technology for catalysis application

Journal Article

Cr-containing wastewater treatment based on Cr self-catalysis: a critical review

Journal Article

Shape selective catalysis in methylation of toluene: Development, challenges and perspectives

Jian Zhou, Zhicheng Liu, Yangdong Wang, Dejin Kong, Zaiku Xie

Journal Article

Preface to special issue on “Engineering Nanostructured Materials for Advanced Energy and Environmental Catalysis

Journal Article

Hollow carbon spheres and their noble metal-free hybrids in catalysis

Journal Article

Pd nano-catalyst supported on biowaste-derived porous nanofibrous carbon microspheres for efficient catalysis

Journal Article

Catalysis of semihydrogenation of acetylene to ethylene: current trends, challenges, and outlook

Journal Article

Single-atom catalysis: a promising avenue for precisely controlling reaction pathways

Journal Article

Multifunctional heteroatom zeolites: construction and applications

Journal Article