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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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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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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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Liu, C. (author), Uslamin, E. (author), van Vreeswijk, Sophie H. (author), Yarulina, Irina (author), Ganapathy, S. (author), Weckhuysen, Bert M. (author), Kapteijn, F. (author), Pidko, E.A. (author)Identification of the catalyst characteristics correlating with the key performance parameters including selectivity and stability is key to the rational catalyst design. Herein we focused on the identification of property-performance relationships in the methanol-to-olefin (MTO) process by studying in detail the catalytic behaviour of MFI,...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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Li, G. (author), Meeprasert, J. (author), Wang, J. (author), Li, C. (author), Pidko, E.A. (author)Supported metal catalysts have shown to be efficient for CO <sub>2</sub> conversion due to their multifunctionality and high stability. Herein, we have combined density functional theory calculations with microkinetic modeling to investigate the catalytic reaction mechanisms of CO <sub>2</sub> hydrogenation to CH <sub>3</sub>OH over a...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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Hashemi, A. (author), Bougueroua, Sana (author), Gaigeot, Marie Pierre (author), Pidko, E.A. (author)Exploration of the chemical reaction space of chemical transformations in multicomponent mixtures is one of the main challenges in contemporary computational chemistry. To remove expert bias from mechanistic studies and to discover new chemistries, an automated graph-theoretical methodology is proposed, which puts forward a network formalism...journal article 2022
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Khramenkova, E. (author), Venkatraman, Harshini (author), Soethout, Victor (author), Pidko, E.A. (author)Metal-modified zeolites are versatile catalytic materials with a wide range of industrial applications. Their catalytic behaviour is determined by the nature of externally introduced cationic species, i.e., its geometry, chemical composition, and location within the zeolite pores. Superior catalyst designs can be unlocked by understanding the...journal article 2022
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Venugopal, A. (author), Egberts, Laurentius H.T. (author), Meeprasert, J. (author), Pidko, E.A. (author), Dam, B. (author), Burdyny, T.E. (author), Sinha, V. (author), Smith, W.A. (author)Finding alternative ways to tailor the electronic properties of a catalyst to actively and selectively drive reactions of interest has been a growing research topic in the field of electrochemistry. In this Letter, we investigate the tuning of the surface electronic properties of electrocatalysts via polymer modification. We show that when a...journal article 2022
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van Putten, R. (author), Filonenko, G.A. (author), Krieger, A.M. (author), Lutz, Martin (author), Pidko, E.A. (author)Alkoxycarbonylations are important and versatile reactions that result in the formation of a new C-C bond. Herein, we report on a new and halide-free alkoxycarbonylation reaction that does not require the application of an external carbon monoxide atmosphere. Instead, manganese carbonyl complexes and organo(alkoxy)borate salts react to form...journal article 2021
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Franz, R.P.M. (author), Pinto, D. (author), Uslamin, E. (author), Urakawa, A. (author), Pidko, E.A. (author)Industrial-scale reforming of methane is typically carried out with an excess of oxidant to suppress coking of the catalyst. On the other hand, many academic studies on dry reforming employ a CO<sub>2</sub>/CH<sub>4</sub> ratio of unity to quickly observe coking which can be reduced by adding a catalyst promoter. In this work, Ni/Al<sub>2<...journal article 2021
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van Putten, R. (author), Uslamin, E. (author), Pidko, E.A. (author)This invention describes an apparatus that enables the automated removal of small samples from fluids such as those encountered in (bio-)chemical reactors. These samples can then be used for, e.g., kinetic analysis and quality control applications. The system was explicitly designed to be compatible with harsh and aggressive reaction conditions...journal article 2021
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He, Songbo (author), Zuur, Kenny (author), Santosa, Dian Sukmayanda (author), Heeres, Andre (author), Liu, C. (author), Pidko, E.A. (author), Heeres, Hero Jan (author)The catalytic conversion of pure glycerol to bio-aromatics (bio-BTX) over an un-modified H-ZSM-5 (SiO<sub>2</sub>/Al<sub>2</sub>O<sub>3</sub> molar ratio of 23) via an ex-situ catalytic pyrolysis approach in a continuous tandem-micro reactor at a scale of 1 g glycerol h<sup>−1</sup> was investigated. A BTX peak carbon yield of 28.1 ± 0.2 %...journal article 2021
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Krieger, A.M. (author), Sinha, V. (author), Kalikadien, A.V. (author), Pidko, E.A. (author)Reversible dissociation of H−X bond (M−L+H−X→M(X)-L(H); (Formula presented.)) is an important step during pre-activation, catalysis and possible deactivation of acid-base cooperative pincer based transition metal catalysts (M−L). Herein we carried out a high-throughput computational investigation of the thermodynamic stability of different...journal article 2021
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Krieger, A.M. (author), Pidko, E.A. (author)Selectivity control is one of the most important functions of a catalyst. In asymmetric catalysis the enantiomeric excess (e.e.) is a property of major interest, with a lot of effort dedicated to developing the most enantioselective catalyst, understanding the origin of selectivity, and predicting stereoselectivity. Herein, we investigate the...journal article 2021
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Culver, Damien B. (author), Dorn, Rick W. (author), Venkatesh, Amrit (author), Meeprasert, J. (author), Rossini, Aaron J. (author), Pidko, E.A. (author), Lipton, Andrew S. (author), Lief, Graham R. (author), Conley, Matthew P. (author)Heterogeneous derivatives of catalysts discovered by Ziegler and Natta are important for the industrial production of polyolefin plastics. However, the interaction between precatalysts, alkylaluminum activators, and oxide supports to form catalytically active materials is poorly understood. This is in contrast to homogeneous or model...journal article 2021
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He, Songbo (author), Goldhoorn, Hero Reinder (author), Tegudeer, Zhuorigebatu (author), Chandel, Anshu (author), Heeres, Andre (author), Liu, C. (author), Pidko, E.A. (author), Heeres, Hero Jan (author)The use of H-ZSM-5 with various binders (Al<sub>2</sub>O<sub>3</sub>, SiO<sub>2</sub>, and kaolinite, 10 wt% on catalyst formulation) for the catalytic conversion of glycerol to bio-based aromatics (GTA) was investigated in a continuous bench-scale unit at a pyrolysis temperature of 450 °C, catalytic upgrading temperature of 500 °C, WHSV of...journal article 2021
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Solovev, Yaroslav V. (author), Igolkina, Anna A. (author), Kuliaev, Pavel O. (author), Sulima, Anton S. (author), Zhukov, Vladimir A. (author), Porozov, Yuri B. (author), Pidko, E.A. (author), Andronov, Evgeny E. (author)The difference in symbiotic specificity between peas of Afghanistan and European phenotypes was investigated using molecular modeling. Considering segregating amino acid polymorphism, we examined interactions of pea LykX-Sym10 receptor heterodimers with four forms of Nodulation factor (NF) that varied in natural decorations (acetylation and...journal article 2021