The Impact of Computational Uncertainties on the Enantioselectivity Predictions: A Microkinetic Modeling of Ketone Transfer Hydrogenation with a Noyori‐type Mn‐diamine Catalyst
Sign Up to like & getrecommendations! Published in 2021 at "Chemcatchem"
DOI: 10.1002/cctc.202100341
Abstract: 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… read more here.
Keywords: microkinetic modeling; transfer hydrogenation; reaction; catalyst ... See more keywords
Catalysis at Metal/Oxide Interfaces: Density Functional Theory and Microkinetic Modeling of Water Gas Shift at Pt/MgO Boundaries
Sign Up to like & getrecommendations! Published in 2020 at "Topics in Catalysis"
DOI: 10.1007/s11244-020-01257-4
Abstract: The impact of metal/oxide interfaces on the catalytic properties of oxide-supported metal nanoparticles is a topic of longstanding interest in the field of heterogeneous catalysis. The significance of the metal/oxide interaction has been shown to… read more here.
Keywords: microkinetic modeling; water; chemistry; metal oxide ... See more keywords
Combined DFT and microkinetic modeling study of SO2 hydrodesulfurization reaction on Ni5P4 catalyst
Sign Up to like & getrecommendations! Published in 2021 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2021.149872
Abstract: Abstract Optimizing catalysts for the S O 2 hydrodesulfurization (HDS) is a crucial step toward conforming with the environmental requirements concerning S O 2 emissions. Nickel phosphides have been reported as efficient catalysts in HDS… read more here.
Keywords: microkinetic modeling; surface; reaction; hds reaction ... See more keywords
Achieving Theory-Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modeling.
Sign Up to like & getrecommendations! Published in 2022 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.2c00058
Abstract: ConspectusMicrokinetic modeling based on density functional theory (DFT) energies plays an essential role in heterogeneous catalysis because it reveals the fundamental chemistry for catalytic reactions and bridges the microscopic understanding from theoretical calculations and experimental… read more here.
Keywords: microkinetic modeling; heterogeneous catalysis; selectivity; chemistry ... See more keywords
Microkinetic Modeling of the CO2 Desorption from Supported Multifaceted Ni Catalysts
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c09985
Abstract: The conversion of CO2 into valuable products with hydrogenation reactions on Ni catalysts requires a fundamental understanding of the interaction of CO2 with the Ni surface. Microkinetic modeling i... read more here.
Keywords: microkinetic modeling; multifaceted catalysts; co2 desorption; supported multifaceted ... See more keywords
First-Principles Microkinetic Modeling Unravelling the Performance of Edge-Decorated Nanocarbons for Hydrogen Production from Methane
Sign Up to like & getrecommendations! Published in 2023 at "ACS Applied Materials & Interfaces"
DOI: 10.1021/acsami.2c20937
Abstract: The doping of graphitic and nanocarbon structures with nonmetal atoms allows for the tuning of surface electronic properties and the generation of new active sites, which can then be exploited for several catalytic applications. In… read more here.
Keywords: decorated nanocarbons; microkinetic modeling; edge decorated; production ... See more keywords