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computational catalysis on the conversion of CO_(2) to methane—an update

Frontiers of Chemical Science and Engineering 2024年第11期18卷 291-333页

作者： Prince Joby Yesaiyan Manojkumar Antony Rajendran Rajadurai Vijay Solomon Department of Chemistry Madras Christian College(Autonomous)(Affiliated to the University of Madras)Chennai 600059“Tamil Nadu”India Department of Chemistry Bishop Heber CollegeTiruchirappalli 620017“Tamil Nadu”India Department of Chemistry Mepco Schlenk Engineering College(Autonomous)Sivakasi 626005“Tamil Nadu”India

The reliance on fossil fuels intensifies CO_(2) emissions,worsening political and environmental ***_(2) capture and conversion present a promising solution,influenced by industrialization and *** recent times,catalytic conversion of CO_(2) 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 *** homogeneous and heterogeneous catalysts are available for the conversion of CO_(2) to methane,the efficiency is found to be higher in heterogeneous ***,this review focuses only on the heterogeneous *** this context,the efficient heterogeneous catalysts with optimum utility are yet to be ***,the quest for suitable catalyst for the catalytic conversion of CO_(2) 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 *** this context,this review examines the conversion of CO_(2) 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 *** 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 *** explores the array of design methodologies used to identify reaction pathways and investigates the critical role of computational tools in their refinement and *** believe this review will help budding researchers to explore the possibilities of designing catalysts for the CO_(2) to CH4 conversio

关键词： computational catalysis single atom catalyst CO_(2)reduction metalloporphyrins double-atom catalyst graphitic carbon nitrite

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Understanding Zeolites Catalyzed Methanol-to-Olefins Conversion from Theoretical Calculations

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Chinese Journal of Chemistry 2018年第5期36卷 381-386页

作者： Chuanming Wang Yangdong Wang Zaiku Xie State Key Laboratory of Green Chemical Engineering and Industrial catalysis SINOPEC Shanghai Research Institute of Petrochemical TechnologyShanghai 20120B Ch{na

Zeolites catalyzed methanol-to-olefins （MTO） conversion provides an alternative process to produce light olefins such as ethene and propene from nonpetroleum resources. Despite of successful industrialization of the MTO process, its detailed reaction mechanism is not yet well understood. Here we summarize our work on the hydrocarbon pool reaction mechanism based on theoretical calculations. We proposed that the olefins themselves are likely to be the dominating hydrocarbon pool species, and the distribution of cracking precursors and diffusion constraints affect the selectivity. The similarities between aromatic-based and olefin-based cycles are highlighted.

关键词： zeolite catalysis methanol-to-olefins conversion hydrocarbon pool mechanism computational catalysis density functional theory

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