Stefan A. F. Nastase
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View article: Impact of Noncompensating Ions on the Electrochemical Performance of n-Type Polymeric Mixed Conductors
Impact of Noncompensating Ions on the Electrochemical Performance of n-Type Polymeric Mixed Conductors Open
Organic mixed ionic-electronic conductors (OMIECs) have emerged as essential materials for applications in bioelectronics, neuromorphics, and energy storage, owing to their ability to transport both ions and electrons. While significant pr…
View article: Role of Acid Site Density and Pore Type on the Brønsted Acid Strength of Zeolite H-ZSM-5
Role of Acid Site Density and Pore Type on the Brønsted Acid Strength of Zeolite H-ZSM-5 Open
The Brønsted acid strength of the widely used zeolite H-ZSM-5 was investigated as a function of pore type and distance between acid sites using computational techniques. The straight channel was shown to be the most acidic, with the acid s…
View article: Isolated Ni2+, Cr3+, or Zr4+ Sites Grafted on Hierarchical Zeolites Overcome Ethylene Oligomerization Selectivity–Conversion Trade-Offs
Isolated Ni2+, Cr3+, or Zr4+ Sites Grafted on Hierarchical Zeolites Overcome Ethylene Oligomerization Selectivity–Conversion Trade-Offs Open
View article: Multiple neighboring active sites of an atomically precise copper nanocluster catalyst for efficient bond-forming reactions
Multiple neighboring active sites of an atomically precise copper nanocluster catalyst for efficient bond-forming reactions Open
We present a new type of core–shell copper nanocluster, [Cu 29 (S t Bu) 13 Cl 5 (PPh 3 ) 4 H 10 ] t BuSO 3 , that has multiple active sites on its surface. This nanocluster serves as a versatile heterogeneous catalyst for various C-heteroa…
View article: Selectivity descriptors of the catalytic <i>n</i>-hexane cracking process over 10-membered ring zeolites
Selectivity descriptors of the catalytic <i>n</i>-hexane cracking process over 10-membered ring zeolites Open
Zeolite-mediated catalytic cracking of alkanes is pivotal in the petrochemical and refining industry, breaking down heavier hydrocarbon feedstocks into fuels and chemicals.
View article: Simulated 13C chemical shifts used to investigate zeolite catalysis
Simulated 13C chemical shifts used to investigate zeolite catalysis Open
View article: On the origin of initial hydrocarbons in methanol-to-hydrocarbons reaction
On the origin of initial hydrocarbons in methanol-to-hydrocarbons reaction Open
View article: Influence of active-site proximity in zeolites on Brønsted acid-catalyzed reactions at the microscopic and mesoscopic levels
Influence of active-site proximity in zeolites on Brønsted acid-catalyzed reactions at the microscopic and mesoscopic levels Open
Zeolites are the catalytic workhorses of various relevant reactions, primarily because of their acidic properties. However, there have been few studies on unraveling the influence of Al distribution on acid-catalyzed reactions at the mesos…
View article: Simulated 13c Chemical Shifts Used to Investigate Zeolite Catalysis
Simulated 13c Chemical Shifts Used to Investigate Zeolite Catalysis Open
View article: Role of Acid Site Density and Pore Type on the Brønsted Acid Strength of Zeolite H-Zsm-5
Role of Acid Site Density and Pore Type on the Brønsted Acid Strength of Zeolite H-Zsm-5 Open
View article: Understanding W/H-ZSM-5 catalysts for the dehydroaromatization of methane
Understanding W/H-ZSM-5 catalysts for the dehydroaromatization of methane Open
Tungsten is the most interesting and promising metal to replace molybdenum in methane dehydroaromatization (MDA) catalysis.
View article: Selectivity descriptors for the direct hydrogenation of CO2 to hydrocarbons during zeolite-mediated bifunctional catalysis
Selectivity descriptors for the direct hydrogenation of CO2 to hydrocarbons during zeolite-mediated bifunctional catalysis Open
Cascade processes are gaining momentum in heterogeneous catalysis. The combination of several catalytic solids within one reactor has shown great promise for the one-step valorization of C1-feedstocks. The combination of metal-based cataly…
View article: QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups
QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups Open
The conversion of methanol-to-hydrocarbons (MTH) is known to occur via an autocatalytic process in zeolites, where framework-bound methoxy species play a pivotal role, especially during catalyst induction. Recent NMR and FT-IR experimental…
View article: QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups
QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups Open
The conversion of methanol-to-hydrocarbons (MTH) is known to occur via an autocatalytic process in zeolites, where framework-bound methoxy species play a pivotal role, especially during catalyst induction. Recent NMR and FT-IR experimental…
View article: QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups
QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups Open
The conversion of methanol-to-hydrocarbons (MTH) is known to occur via an autocatalytic process in zeolites, where framework-bound methoxy species play a pivotal role, especially during catalyst induction. Recent NMR and FT-IR experimental…
View article: QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups
QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups Open
The conversion of methanol-to-hydrocarbons (MTH) is known to occur via an autocatalytic process in zeolites, where framework-bound methoxy species play a pivotal role, especially during catalyst induction. Recent NMR and FT-IR experimental…
View article: QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups
QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups Open
The conversion of methanol-to-hydrocarbons (MTH) is known to occur via an autocatalytic process in zeolites, where framework-bound methoxy species play a pivotal role, especially during catalyst induction. Recent NMR and FT-IR experimental…
View article: QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups
QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups Open
The conversion of methanol-to-hydrocarbons (MTH) is known to occur via an autocatalytic process in zeolites, where framework-bound methoxy species play a pivotal role, especially during catalyst induction. Recent NMR and FT-IR experimental…
View article: A quantitative multiscale perspective on primary olefin formation from methanol
A quantitative multiscale perspective on primary olefin formation from methanol Open
Our quantitative multi-scale perspective on the formation of the first C–C bond decouples the adsorption, desorption, reaction, and mobility of species and provides new insights that could guide rational catalyst design.
View article: QM/MM study of the reactivity of zeolite bound methoxy and carbene groups
QM/MM study of the reactivity of zeolite bound methoxy and carbene groups Open
The conversion of methanol-to-hydrocarbons (MTH) is known to occur via an autocatalytic process in zeolites, where framework-bound methoxy species convert to different types of hydrocarbons, but the exact reaction routes leading to the fir…
View article: QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y
QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y Open
Computational techniques are used to study the adsorption of dimethyl ether in zeolite frameworks. Binding strength is shown to increase for more open acid sites where proton transfer, from the framework to dimethyl ether, occurs more read…
View article: Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations
Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations Open
The methanol-to-hydrocarbon process is known to proceed autocatalytically in H-ZSM-5 after an induction period where framework methoxy species are formed. In this work, we provide mechanistic insight into the framework methylation within H…
View article: Methanol loading dependent methoxylation in zeolite H-ZSM-5
Methanol loading dependent methoxylation in zeolite H-ZSM-5 Open
Room temperature methoxylation is methanol loading dependent: the higher the methanol loading, the faster the methoxylation. Methanol load of ≥2 leads to methoxylation while no methoxylation is observed with ≤1 molecule per Brønsted acidic…
View article: Computational study on the early stages of the Methanol to Hydrocarbons process
Computational study on the early stages of the Methanol to Hydrocarbons process Open
The Methanol-To-Hydrocarbons (MTH) process is a very important step to produce a wide range of hydrocarbons such as fuel and olefins from various carbon sources. In this thesis, the focus is on understanding the nature of the active sites …