Searched for: author%3A%22Pidko%2C+E.A.%22
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Kalikadien, A.V. (author), Mirza, Adrian (author), Hossaini, Aydin Najl (author), Sreenithya, Avadakkam (author), Pidko, E.A. (author)
In the past decade, computational tools have become integral to catalyst design. They continue to offer significant support to experimental organic synthesis and catalysis researchers aiming for optimal reaction outcomes. More recently, data-driven approaches utilizing machine learning have garnered considerable attention for their expansive...
journal article 2024
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Liu, C. (author), Uslamin, E. (author), Pidko, E.A. (author), Kapteijn, F. (author)
Monitoring complex catalytic pathways under industrially-relevant conditions is one of the key challenges in catalysis chemistry and technology. Herewith we describe a direct technique called ‘fast scanning-pulse analysis’ (FASPA) that allows the direct characterization and detailed kinetic analysis of intimately interweaved catalytic...
journal article 2023
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Yang, W. (author), Filonenko, G.A. (author), Pidko, E.A. (author)
Effective assessment of catalytic performance is the foundation for the rational design and development of new catalysts with superior performance. The ubiquitous screening/optimization studies use reaction yields as the sole performance metric in an approach that often neglects the complexity of the catalytic system and intrinsic...
journal article 2023
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Hashemi, A. (author), Bougueroua, Sana (author), Gaigeot, Marie Pierre (author), Pidko, E.A. (author)
A method is introduced for the automated analysis of reactivity exploration for extended in silico databases of transition-metal catalysts. The proposed workflow is designed to tackle two key challenges for bias-free mechanistic explorations on large databases of catalysts: (1) automated exploration of the chemical space around each catalyst...
journal article 2023
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Jiscoot, N. (author), Uslamin, E. (author), Pidko, E.A. (author)
Recently there has been growing interest in implementing the high-throughput approach to access the dynamics of chemical processes across different fields. With an ever-increasing amount of data provided by high-throughput experimentation, the development of fully-integrated workflows becomes crucial. These workflows should combine novel...
journal article 2023
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Lavrinenko, A.K. (author), Chernyshov, I. (author), Pidko, E.A. (author)
Deep eutectic solvents (DESs) represent an environmentally friendly alternative to conventional organic solvents. Their liquid range determines the areas of application, and therefore, the prediction of solid-liquid equilibrium (SLE) diagrams is essential for developing new DESs. Such predictions are not yet possible by using the current...
journal article 2023
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Kolganov, A.A. (author), Avadakkam, S.A. (author), Pidko, E.A. (author)
Rational plastic recycling is critical for addressing the environmental challenges associated with plastic waste. Among the various recycling methods, chemical recycling, particularly via homogeneous catalysis, holds promise for converting plastic waste into valuable products. Post-consumer polymer wastes could present a challenge for...
journal article 2023
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Liu, C. (author), Uslamin, E. (author), Pidko, E.A. (author), Kapteijn, F. (author)
The nature of hydrocarbon pool (HCP) intermediates in the methanol-to-hydrocarbons (MTH) process has been thoroughly investigated, especially for BEA- and CHA-type zeolite catalysts like H-β and H-SAPO-34. Herein, we further reveal the dynamic mechanistic details of the MTH process over the H-ZSM-5 catalyst at 400 °C, based on the dual-cycle...
journal article 2023
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Tao, Lei (author), Khramenkova, E. (author), Lee, Insu (author), Ikuno, Takaaki (author), Khare, Rachit (author), Jentys, Andreas (author), Fulton, John L. (author), Kolganov, A.A. (author), Pidko, E.A. (author), Sanchez-Sanchez, Maricruz (author), Lercher, Johannes A. (author)
The stoichiometric conversion of methane to methanol by Cu-exchanged zeolites can be brought to highest yields by the presence of extraframework Al and high CH<sub>4</sub> chemical potentials. Combining theory and experiments, the differences in chemical reactivity of monometallic Cu-oxo and bimetallic Cu-Al-oxo nanoclusters stabilized in...
journal article 2023
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Li, G. (author), Pidko, E.A. (author)
The molecular-sized void space of the zeolitic micropores is perfect matrices to encapsulate and stabilize multicomponent and multifunctional complexes that can be used as active sites for a wide range of important catalytic transformations. In this article, we discuss and analyze the key developments of the last decade in the catalytic...
book chapter 2023
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Liu, C. (author), Uslamin, E. (author), Khramenkova, E. (author), Sireci, Enrico (author), Ouwehand, Lucas T.L.J. (author), Ganapathy, S. (author), Kapteijn, F. (author), Pidko, E.A. (author)
The production of valuable aromatics and the rapid catalyst deactivation due to coking are intimately related in the zeolite-catalyzed aromatization reactions. Here, we demonstrate that these two processes can be decoupled by promoting the Ga/HZSM-5 aromatization catalyst with Ca. The resulting bimetallic catalysts combine high selectivity to...
journal article 2022
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Sinha, V. (author), Khramenkova, E. (author), Pidko, E.A. (author)
The electrocatalytic CO2 reduction reaction (CO2RR) is one of the key technologies of the clean energy economy. Molecular-level understanding of the CO2RR process is instrumental for the better design of electrodes operable at low overpotentials with high current density. The catalytic mechanism underlying the turnover and selectivity of the...
journal article 2022
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Kolganov, A.A. (author), Gabrienko, Anton A. (author), Chernyshov, I. (author), Stepanov, Alexander G. (author), Pidko, E.A. (author)
The reactivity theories and characterization studies for metal-containing zeolites are often focused on probing the metal sites. We present a detailed computational study of the reactivity of Zn-modified BEA zeolite towards C-H bond activation of the methane molecule as a model system that highlights the importance of representing the active...
journal article 2022
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Castro-Fernández, Pedro (author), Mance, Deni (author), Liu, C. (author), Abdala, Paula M. (author), Willinger, Elena (author), Rossinelli, Aurelio A. (author), Serykh, Alexander I. (author), Pidko, E.A. (author), Copéret, Christophe (author), Fedorov, Alexey (author), Müller, Christoph R. (author)
Three γ/β-Ga<sub>2</sub>O<sub>3</sub> nanoparticle catalysts that differ in the relative ratio of γ-Ga<sub>2</sub>O<sub>3</sub> to β-Ga<sub>2</sub>O<sub>3</sub> were prepared to evaluate the effect of H<sub>2</sub> treatment (500 °C, 2 h) on the coordination environment of bulk and surface Ga sites, Lewis acidity and catalytic activity in...
journal article 2022
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Kalikadien, A.V. (author), Pidko, E.A. (author), Sinha, V. (author)
Exploration of the local chemical space of molecular scaffolds by post-functionalization (PF) is a promising route to discover novel molecules with desired structure and function. PF with rationally chosen substituents based on known electronic and steric properties is a commonly used experimental and computational strategy in screening, design...
journal article 2022
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van Putten, R. (author), Eyke, Natalie S. (author), Baumgartner, L.M. (author), Schultz, Victor L. (author), Filonenko, G.A. (author), Jensen, Klavs F. (author), Pidko, E.A. (author)
Automation and microfluidic tools potentially enable efficient, fast, and focused reaction development of complex chemistries, while minimizing resource- and material consumption. The introduction of automation-assisted workflows will contribute to the more sustainable development and scale-up of new and improved catalytic technologies....
journal article 2022
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Krieger, A.M. (author), Sinha, V. (author), Li, Guanna (author), Pidko, E.A. (author)
The choice of a solvent and the reaction conditions often defines the overall behavior of a homogeneous catalytic system by affecting the preferred reaction mechanism and thus the activity and selectivity of the catalytic process. Here, we explore the role of solvation in the mechanism of ketone reduction using a model representative of a...
journal article 2022
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Yang, W. (author), Kalavalapalli, Tejas Y. (author), Krieger, A.M. (author), Khvorost, Taras A. (author), Chernyshov, I. (author), Weber, Manuela (author), Uslamin, E. (author), Pidko, E.A. (author), Filonenko, G.A. (author)
Homogeneously catalyzed reactions often make use of additives and promotors that affect reactivity patterns and improve catalytic performance. While the role of reaction promotors is often discussed in view of their chemical reactivity, we demonstrate that they can be involved in catalysis indirectly. In particular, we demonstrate that...
journal article 2022
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Lashchinskaya, Zoya N. (author), Gabrienko, Anton A. (author), Kolganov, A.A. (author), Pidko, E.A. (author), Stepanov, Alexander G. (author)
Selective dimerization of ethene to 2-butene on Zn2+-containing ZSM-5 zeolite (Zn2+/ZSM-5) at 296-523 K has been discovered. The intermediate but-3-en-1-ylzinc species is identified with 13C CP/MAS NMR and Fourier transform infrared spectroscopy. The density functional theory study of two alternative dimerization pathways reveals that the...
journal article 2022
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Tossaint, Alex S. (author), Rebreyend, C. (author), Sinha, V. (author), Weber, Manuela (author), Canossa, Stefano (author), Pidko, E.A. (author), Filonenko, G.A. (author)
Activation of homogeneous catalysts is an important step in ensuring efficient operation of any catalytic system as a whole. For the majority of pincer catalysts, the activation step leans heavily on the metal ligand cooperative chemistry that allows these complexes to react with small molecule substrates and engage in catalytic...
journal article 2022
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