Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis
Ab initio molecular dynamics simulations combined with enhanced sampling techniques are
becoming widespread methods to investigate chemical phenomena in catalytic systems …
becoming widespread methods to investigate chemical phenomena in catalytic systems …
Isolated Metal Sites in Cu–Zn–Y/Beta for Direct and Selective Butene-Rich C3+ Olefin Formation from Ethanol
Direct and selective production of C3+ olefins from bioethanol remains a critical challenge
and important for the production of renewable transportation fuels such as aviation biofuels …
and important for the production of renewable transportation fuels such as aviation biofuels …
Dynamically formed active sites on liquid boron oxide for selective oxidative dehydrogenation of propane
Boron oxide-based catalysts have been shown to be both active and selective for driving the
oxidative dehydrogenation of propane (ODHP) without the use of metal promoters. However …
oxidative dehydrogenation of propane (ODHP) without the use of metal promoters. However …
Self-Organization of 1-Propanol at H-ZSM-5 Brønsted Acid Sites
In situ Al K-edge X-ray absorption near edge structure (XANES) and Extended X-ray
absorption fine structure (EXAFS) spectroscopy in conjunction with ab initio molecular …
absorption fine structure (EXAFS) spectroscopy in conjunction with ab initio molecular …
Synergy of Extraframework Al3+ Cations and Brønsted Acid Sites on Hierarchical ZSM-5 Zeolites for Butanol-to-Olefin Conversion
ZSM-5 zeolite catalyzed dehydration of biobutanol has been widely used for the sustainable
production of butene. Brønsted acid sites (BASs) in zeolites usually act as catalytically active …
production of butene. Brønsted acid sites (BASs) in zeolites usually act as catalytically active …
Direct 2,3-Butanediol Conversion to Butene-Rich C3+ Olefins over Copper-Modified 2D Pillared MFI: Consequence of Reduced Diffusion Length
2, 3-Butanediol (2, 3-BDO), a critical C4 platform chemical derived from biomass, syngas, or
CO2, can be converted to C3+ olefins, serving as important renewable feedstocks for …
CO2, can be converted to C3+ olefins, serving as important renewable feedstocks for …
Influence of Acid‐Base Characteristics of Different Structural‐Type Zeolites (FER, MFI, FAU, BEA) on Their Activity and Selectivity in Isobutanol Dehydration
OV Zikrata, OV Larina, DY Balakin… - …, 2024 - Wiley Online Library
The different structural‐type zeolites (FER, MFI, FAU, BEA) are investigated as catalysts in
(bio) isobutanol conversion into linear butenes. The zeolites' structure and morphology are …
(bio) isobutanol conversion into linear butenes. The zeolites' structure and morphology are …
Evidence for nitrogen binding to surface defects for topological insulator Bi2Se3
Using scanning tunneling spectroscopy and theoretical simulations we have studied the
effects of nitrogen gas exposure on the electronic density of states of Bi 2 Se 3, a well …
effects of nitrogen gas exposure on the electronic density of states of Bi 2 Se 3, a well …
Assessing entropy for catalytic processes at complex reactive interfaces
When chemical reactions are accelerated by a catalyst, entropy differences between
reactants and their transient intermediates can be the driving force behind the promotion or …
reactants and their transient intermediates can be the driving force behind the promotion or …
Catalytic Conversion of Ethanol to Aromatic Hydrocarbons in the Presence of Zeolite Catalysts
VA Koveza, OV Potapenko, AV Lavrenov - Catalysis in Industry, 2024 - Springer
Results of studying ethanol conversion to aromatic hydrocarbons (benzene, toluene,
xylenes) that are currently available in the scientific literature are discussed and …
xylenes) that are currently available in the scientific literature are discussed and …