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RESEARCH PAPER · Catalysis Science & Technology · 2019

Descriptor–property relationships in heterogeneous catalysis: exploiting synergies between statistics and fundamental kinetic modelling

Laura Pirro, Pedro S.F. Mendes, Stijn Paret, Bart D. Vandegehuchte, Guy B Marin, Joris W. Thybaut

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42 direct citing works

Descriptor–property relationships in heterogeneous catalysis: exploiting synergies between statistics and fundamental kinetic modellingOriginalMechanism of oxide-catalyzed selective oxidation: A computational perspective9A naphtha reforming process development methodology based on the identification of catalytic reactivity descriptors11Catalyst screening for the oxidative coupling of methane: from isothermal to adiabatic operation via microkinetic simulations24Amine-functionalized hollow mesoporous nano-bowl with bulky acid-imprinted free space around base sites and DMF-annealed mesoporous channels as an efficient solid base catalyst12Recent advances in knowledge discovery for heterogeneous catalysis using machine learning130Multidimensional Classification of Catalysts in Oxidative Coupling of Methane through Machine Learning and High-Throughput Data30From catalyst to process: bridging the scales in modeling the OCM reaction15Open Data in Catalysis: From Today's Big Picture to the Future of Small Data50Critical review of machine learning applications in perovskite solar research139Catalyst design and tuning for oxidative dehydrogenation of propane – A review153Identification de descripteurs catalytiques de phase active en reformage du n-heptane0Exploring the formation of carbonates on La 2 O 3 catalysts with OCM activity18Propene oligomerization on Beta zeolites: Development of a microkinetic model and experimental validation19Unravelling the influence of catalyst properties on light olefin production via Fischer–Tropsch synthesis: A descriptor space investigation using Single-Event MicroKinetics16Bifunctional Co‐based Catalysts for Fischer‐Tropsch Synthesis: Descriptors Affecting the Product Distribution20Correlating Properties of the Mn2O3–Na2WO4/SiO2Catalyst with Statistically Estimated Parameters for the Oxidative Coupling of Methane15Analysis of Updated Literature Data up to 2019 on the Oxidative Coupling of Methane Using an Extrapolative Machine‐Learning Method to Identify Novel Catalysts77Machine learning on sustainable energy: A review and outlook on renewable energy systems, catalysis, smart grid and energy storage260Noncatalytic Oxidative Coupling of Methane (OCM): Gas-Phase Reactions in a Jet Stirred Reactor (JSR)19Oxidative Coupling of Methane for Ethylene Production: Reviewing Kinetic Modelling Approaches, Thermodynamics and Catalysts11Comparison of Catalysts with MIRA21 Model in Heterogeneous Catalytic Hydrogenation of Aromatic Nitro Compounds6Oxide-Supported Carbonates Reveal a Unique Descriptor for Catalytic Performance in the Oxidative Coupling of Methane (OCM)23Extend ethylene aromatization single-event kinetic modeling with physical and chemical descriptor based on ZSM-5 catalyst5Intrinsic Microkinetic Effects of Spray-Drying and Sic Co-Support on Mn-Na2wo4 Catalyst Used in Oxidative Coupling of Methane0Investigating the Impact of Na2WO4 Doping in La2O3-Catalyzed OCM Reaction: A Structure–Activity Study via In Situ XRD-MS7Modelling Heterogeneous Catalysis using Quantum Computers: An academic and industry perspective0Microkinetic analysis of the CO2 effect on OCM over a La‐Sr/CaO catalyst4The Combined Effect of the Oxidizing Agent and its Concentration on the Oxidative Coupling of Methane5Data-driven Design of Catalytic Materials in Methane Oxidation Based on a Site Isolation Concept5Modeling Heterogeneous Catalysis Using Quantum Computers: An Academic and Industry Perspective19Intrinsic microkinetic effects of spray-drying and SiC co-support on Mn–Na 2 WO 4 /SiO 2 catalysts used in oxidative coupling of methane2Machine learning methods for theoretical heterogeneous catalysis: current status and challenges3Methane Pyrolysis over Ordered Mesoporous Carbons and Carbon Blacks: Catalyst Design and Impact of Carbon Deposition6Aggregated Catalyst Physicochemical Descriptor-Driven Machine Learning for Catalyst Optimization: Insights into Oxidative-Coupling-of-Methane Dynamics and C2 Yields3A Data-Science Approach to Experimental Catalyst Discovery: Integrating Exploration, Exploitation, and Serendipity5Developing machine learning for heterogeneous catalysis with experimental and computational data93Catalyst Design for Sustainable Reactions: A Primer toward Knowledge-Driven Innovation0

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37 direct citing papers saved.

  1. Mechanism of oxide-catalyzed selective oxidation: A computational perspective

    Annual reports in computational chemistry · 2019-01-01

    Shenggang Li, David A. Dixon

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  2. A naphtha reforming process development methodology based on the identification of catalytic reactivity descriptors

    New Journal of Chemistry · 2020-01-01

    Olivier Said-Aizpuru, Florent Allain, Fabrice Diehl, David Farrusseng, J.P. Joly, Aurélie Dandeu

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  3. Catalyst screening for the oxidative coupling of methane: from isothermal to adiabatic operation via microkinetic simulations

    Reaction Chemistry & Engineering · 2020-01-01

    Laura Pirro, Pedro S.F. Mendes, Bart D. Vandegehuchte, Guy B Marin, Joris W. Thybaut

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  4. Amine-functionalized hollow mesoporous nano-bowl with bulky acid-imprinted free space around base sites and DMF-annealed mesoporous channels as an efficient solid base catalyst

    Applied Catalysis A General · 2020-05-20

    Li Zhang, Jianing Zhang, Shuai Wei, Shan Li, Xuebing Ma

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  5. Recent advances in knowledge discovery for heterogeneous catalysis using machine learning

    Catalysis Reviews · 2020-06-02

    Mehmet Erdem Günay, Ramazan Yıldırım

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  6. Multidimensional Classification of Catalysts in Oxidative Coupling of Methane through Machine Learning and High-Throughput Data

    The Journal of Physical Chemistry Letters · 2020-07-30

    KEISUKE G. TAKAHASHI, Lauren Takahashi, Thanh Nhat Nguyen, Ashutosh Thakur, Toshiaki Taniike

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  7. From catalyst to process: bridging the scales in modeling the OCM reaction

    Catalysis Today · 2020-08-01

    Laura Pirro, Pedro S.F. Mendes, Bram Kemseke, Bart D. Vandegehuchte, Guy B Marin, Joris W. Thybaut

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  8. Open Data in Catalysis: From Today's Big Picture to the Future of Small Data

    ChemCatChem · 2020-10-23

    Pedro S.F. Mendes, Sébastien Siradze, Laura Pirro, Joris W. Thybaut

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  9. Critical review of machine learning applications in perovskite solar research

    Nano Energy · 2020-10-28

    Beyza Yılmaz, Ramazan Yıldırım

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  10. Catalyst design and tuning for oxidative dehydrogenation of propane – A review

    Applied Catalysis A General · 2020-11-07

    Yahya Gambo, Sagir Adamu, A.A. Abdulrasheed, Rahima A. Lucky, Mohammed S. Ba‐Shammakh, Mohammad Mozahar Hossain

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  11. Identification de descripteurs catalytiques de phase active en reformage du n-heptane

    Unknown journal · 2020-11-13

    Olivier Said-Aizpuru

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  12. Exploring the formation of carbonates on La 2 O 3 catalysts with OCM activity

    Catalysis Science & Technology · 2021-01-01

    Cairu Guan, Zebang Liu, Danyu Wang, Xin‐Hui Zhou, Yaoqi Pang, Na Yu, Alexander P. van Bavel, Evgeny I. Vovk, Yong Yang

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  13. Propene oligomerization on Beta zeolites: Development of a microkinetic model and experimental validation

    Journal of Catalysis · 2021-01-21

    Sergio Vernuccio, Elizabeth E. Bickel, Rajamani Gounder, Linda J. Broadbelt

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  14. Unravelling the influence of catalyst properties on light olefin production via Fischer–Tropsch synthesis: A descriptor space investigation using Single-Event MicroKinetics

    Chemical Engineering Journal · 2021-04-05

    Anoop Chakkingal, Laura Pirro, Ana R. Costa da Cruz, Alan J. Barrios, Mirella Virginie, Andreï Y. Khodakov, Joris W. Thybaut

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  15. Bifunctional Co‐based Catalysts for Fischer‐Tropsch Synthesis: Descriptors Affecting the Product Distribution

    ChemCatChem · 2021-04-07

    Angela Straß‐Eifert, Lars I. van der Wal, Carlos Hernández Mejía, Jan Lennart Weber, 秀人 吉田, Jovana Zečević, Krijn P. de Jong, Robert Güttel

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  16. Correlating Properties of the Mn2O3–Na2WO4/SiO2Catalyst with Statistically Estimated Parameters for the Oxidative Coupling of Methane

    Energy & Fuels · 2021-05-17

    Baoting Huang, Naseem S. Hayek, Guanjie Sun, Sogol Mottaghi-Tabar, David S. A. Simakov, Oz M. Gazit

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  17. Analysis of Updated Literature Data up to 2019 on the Oxidative Coupling of Methane Using an Extrapolative Machine‐Learning Method to Identify Novel Catalysts

    ChemCatChem · 2021-05-31

    Shinya Mine, Motoshi Takao, Taichi Yamaguchi, Takashi Toyao, Zen Maeno, S. M. A. Hakim Siddiki, Satoru Takakusagi, Ken‐ichi Shimizu, Ichigaku Takigawa

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  18. Machine learning on sustainable energy: A review and outlook on renewable energy systems, catalysis, smart grid and energy storage

    Process Safety and Environmental Protection · 2021-08-17

    Daniel Rangel-Martínez, Krishna D.P. Nigam, Luis Ricardez‐Sandoval

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  19. Noncatalytic Oxidative Coupling of Methane (OCM): Gas-Phase Reactions in a Jet Stirred Reactor (JSR)

    ACS Omega · 2021-11-30

    Haoyi Wang, Can Shao, Jorge Gascón, Kazuhiro Takanabe, S. Mani Sarathy

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  20. Oxidative Coupling of Methane for Ethylene Production: Reviewing Kinetic Modelling Approaches, Thermodynamics and Catalysts

    Processes · 2021-12-06

    Simoní Da Ros, Tahyná Barbalho Fontoura, Marcio Schwaab, Normando Jesus, José Carlos Pinto

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  21. Comparison of Catalysts with MIRA21 Model in Heterogeneous Catalytic Hydrogenation of Aromatic Nitro Compounds

    Catalysts · 2022-04-22

    Alexandra Jakab-Nácsa, Emőke Sikora, Ádám Prekob, László Vanyorek, Milán Szöri, Renáta Zsanett Boros, Károly Nehéz, Martin Szabó, László Farkas, Béla Viskolcz

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  22. Oxide-Supported Carbonates Reveal a Unique Descriptor for Catalytic Performance in the Oxidative Coupling of Methane (OCM)

    ACS Catalysis · 2022-07-18

    Huan Wang, Roman Schmack, Sergey Anatolyevich Sokolov, Evgenii V. Kondratenko, Aliaksei S. Mazheika, Ralph Kraehnert

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  23. Extend ethylene aromatization single-event kinetic modeling with physical and chemical descriptor based on ZSM-5 catalyst

    Petroleum Science · 2023-07-26

    Jia-Rong Xie, Fang Jin

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  24. Intrinsic Microkinetic Effects of Spray-Drying and Sic Co-Support on Mn-Na2wo4 Catalyst Used in Oxidative Coupling of Methane

    SSRN Electronic Journal · 2024-01-01

    Gontzal Lezcano, Shekhar R. Kulkarni, Vijay Kumar Velisoju, Natalia Realpe, Pedro Castaño

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  25. Investigating the Impact of Na2WO4 Doping in La2O3-Catalyzed OCM Reaction: A Structure–Activity Study via In Situ XRD-MS

    Catalysts · 2024-02-18

    Danyu Wang, Junyu Lang, Zhehao Qiu, Ningxujin Ding, Yong Yang

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  26. Modelling Heterogeneous Catalysis using Quantum Computers: An academic and industry perspective

    ChemRxiv · 2024-04-22

    Seenivasan Hariharan, Sachin Kinge, Lucas Visscher

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  27. Microkinetic analysis of the CO2 effect on OCM over a La‐Sr/CaO catalyst

    International Journal of Chemical Kinetics · 2024-07-03

    Yonggang Cheng, Pedro S.F. Mendes, Parviz Yazdani, Joris W. Thybaut

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  28. The Combined Effect of the Oxidizing Agent and its Concentration on the Oxidative Coupling of Methane

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  29. Data-driven Design of Catalytic Materials in Methane Oxidation Based on a Site Isolation Concept

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  30. Modeling Heterogeneous Catalysis Using Quantum Computers: An Academic and Industry Perspective

    Journal of Chemical Information and Modeling · 2024-11-29

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  31. Intrinsic microkinetic effects of spray-drying and SiC co-support on Mn–Na 2 WO 4 /SiO 2 catalysts used in oxidative coupling of methane

    Reaction Chemistry & Engineering · 2025-01-01

    Gontzal Lezcano, Shekhar R. Kulkarni, Vijay Kumar Velisoju, Natalia Realpe, Pedro Castaño

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  32. Machine learning methods for theoretical heterogeneous catalysis: current status and challenges

    Chinese Science Bulletin (Chinese Version) · 2025-02-13

    Zhao‐Qing Liu, Zhe Deng, Hong Jiang

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  33. Methane Pyrolysis over Ordered Mesoporous Carbons and Carbon Blacks: Catalyst Design and Impact of Carbon Deposition

    Industrial & Engineering Chemistry Research · 2025-03-19

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  34. Aggregated Catalyst Physicochemical Descriptor-Driven Machine Learning for Catalyst Optimization: Insights into Oxidative-Coupling-of-Methane Dynamics and C2 Yields

    Catalysts · 2025-04-13

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  35. A Data-Science Approach to Experimental Catalyst Discovery: Integrating Exploration, Exploitation, and Serendipity

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  36. Developing machine learning for heterogeneous catalysis with experimental and computational data

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  37. Catalyst Design for Sustainable Reactions: A Primer toward Knowledge-Driven Innovation

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