Cargando…

Achieving Theory–Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modeling

[Image: see text] Microkinetic 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 o...

Descripción completa

Detalles Bibliográficos
Autores principales:	Xie, Wenbo, Xu, Jiayan, Chen, Jianfu, Wang, Haifeng, Hu, P.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9069691/ https://www.ncbi.nlm.nih.gov/pubmed/35442027 http://dx.doi.org/10.1021/acs.accounts.2c00058

Ejemplares similares

Microkinetic simulation approach in heterogeneous catalysis
por: Humenyuk, Y A
Publicado: (2005)

Microkinetic simulation of heterogeneous ammonia synthesis. A review
por: Humenyuk, Y A
Publicado: (2005)

Escaping the trap of complication and complexity in multiscale microkinetic modelling of heterogeneous catalytic processes
por: Maestri, Matteo
Publicado: (2017)

Dynamic Microkinetic Modeling for Heterogeneously Catalyzed Hydrogenation Reactions: a Coverage-Oriented View
por: Liu, Runcong
Publicado: (2021)

Heterogeneous catalyst design by generative adversarial network and first-principles based microkinetics
por: Ishikawa, Atsushi
Publicado: (2022)

Ensemble Effects in Adsorbate–Adsorbate Interactions in Microkinetic Modeling
por: Dietze, Elisabeth M., et al.
Publicado: (2023)

Plasma-Catalysis of Nonoxidative Methane Coupling: A Dynamic Investigation of Plasma and Surface Microkinetics over Ni(111)
por: Maitre, Pierre-André, et al.
Publicado: (2022)

Microkinetic coagulation assays for human and zebrafish plasma
por: Iyer, Neha, et al.
Publicado: (2021)

Theory of the Kinetics of Chemical Potentials in Heterogeneous Catalysis
por: Cheng, Jun, et al.
Publicado: (2011)

Microkinetics of alcohol reforming for H(2) production from a FAIR density functional theory database
por: Li, Qiang, et al.
Publicado: (2018)

Multiscale Models for Fibril Formation: Rare Events Methods, Microkinetic Models, and Population Balances
por: Shayesteh Zadeh, Armin, et al.
Publicado: (2021)

Coupling CFD–DEM and microkinetic modeling of surface chemistry for the simulation of catalytic fluidized systems
por: Uglietti, Riccardo, et al.
Publicado: (2018)

A Density Functional Theory and Microkinetic Study of Acetylene Partial Oxidation on the Perfect and Defective Cu(2)O (111) Surface Models
por: Wu, Ling-Nan, et al.
Publicado: (2022)

Microkinetic Analysis of the Oxygen Evolution Performance at Different Stages of Iridium Oxide Degradation
por: Geppert, Janis, et al.
Publicado: (2022)

New Perspectives for Evaluating the Mass Transport in Porous Catalysts and Unfolding Macro- and Microkinetics
por: Wild, Stefan, et al.
Publicado: (2022)

Coupling Euler–Euler and Microkinetic Modeling for the Simulation of Fluidized Bed Reactors: an Application to the Oxidative Coupling of Methane
por: Micale, Daniele, et al.
Publicado: (2021)

First-Principles Microkinetic Modeling Unravelling the Performance of Edge-Decorated Nanocarbons for Hydrogen Production from Methane
por: Xavier, Neubi F., et al.
Publicado: (2023)

Heterogeneous catalysis
por: Davis, Burtron H, et al.
Publicado: (1983)

Insight on Tafel slopes from a microkinetic analysis of aqueous electrocatalysis for energy conversion
por: Shinagawa, Tatsuya, et al.
Publicado: (2015)

On the role of microkinetic network structure in the interplay between oxygen evolution reaction and catalyst dissolution
por: Dam, An Phuc, et al.
Publicado: (2020)

Achieving Parity of Esteem of Mental Healthcare in the UK
por: Sheikh, Y., et al.
Publicado: (2022)

Prediction of morphological changes of catalyst materials under reaction conditions by combined ab initio thermodynamics and microkinetic modelling
por: Cheula, Raffaele, et al.
Publicado: (2018)

Data-driven selection of conference speakers based on scientific impact to achieve gender parity
por: Vallence, Ann-Maree, et al.
Publicado: (2019)

Mechanistic and microkinetic study of non-oxidative methane coupling on a single-atom iron catalyst
por: Kim, Seok Ki, et al.
Publicado: (2020)

Isotopes in heterogeneous catalysis
por: Hargreaves, Justin SJ, et al.
Publicado: (2006)

Heterogeneous Gold Catalysis
por: Hutchings, Graham J.
Publicado: (2018)

Heterogeneous Catalysis in Water
por: Lin, Lili, et al.
Publicado: (2021)

Role of Intermediate Dynamics in Controlling Hydrogenation Selectivity by Heterogeneous Catalysis
por: Shahrokhi, Masoud
Publicado: (2020)

Application of molecular modelling in heterogeneous catalysis research
por: Kacer, P, et al.
Publicado: (2008)

Towards operando computational modeling in heterogeneous catalysis
por: Grajciar, Lukáš, et al.
Publicado: (2018)

Discovery of a New Solvent Co-Catalyzed Mechanism in Heterogeneous Catalysis: A First-Principles Study with Molecular Dynamics on Acetaldehyde Hydrogenation on Birnessite
por: Xie, Wenbo, et al.
Publicado: (2022)

Author Correction: Insight on Tafel slopes from a microkinetic analysis of aqueous electrocatalysis for energy conversion
por: Shinagawa, Tatsuya, et al.
Publicado: (2020)

Computational investigation of the control of the thermodynamics and microkinetics of the reductive amination reaction by solvent coordination and a co-catalyst
por: Boz, Esra, et al.
Publicado: (2018)

Atomic thermodynamics and microkinetics of the reduction mechanism of electrolyte additives to facilitate the formation of solid electrolyte interphases in lithium-ion batteries
por: Liu, Xiao, et al.
Publicado: (2020)

Quantifying Effects of Active Site Proximity on Rates of Methanol Dehydration to Dimethyl Ether over Chabazite Zeolites through Microkinetic Modeling
por: Marsden, Grant, et al.
Publicado: (2021)

Heterogeneous photocatalysis: relationships with heterogeneous catalysis and perspectives
por: Palmisano, Leonardo, et al.
Publicado: (2019)

Fundamental concepts in heterogeneous catalysis
por: Norskov, Jens K, et al.
Publicado: (2014)

Operando research in heterogeneous catalysis
por: Frenken, Joost, et al.
Publicado: (2017)

Principles and practice of heterogeneous catalysis /
por: Thomas, J. M. (John Meurig)
Publicado: (2015)

Introduction to the principles of heterogeneous catalysis
por: Thomas, J M, et al.
Publicado: (1967)

Cannot write session to /tmp/vufind_sessions/sess_844sina6tstf4eff73r0jbjqe9