Cargando…

Metal–Support Interactions in Heterogeneous Catalysis: DFT Calculations on the Interaction of Copper Nanoparticles with Magnesium Oxide

[Image: see text] Oxide supports play an important role in enhancing the catalytic properties of transition metal nanoparticles in heterogeneous catalysis. How extensively interactions between the oxide support and the nanoparticles impact the electronic structure as well as the surface properties o...

Descripción completa

Detalles Bibliográficos
Autores principales:	Hakimioun, Amir H., Vandegehuchte, Bart D., Curulla-Ferre, Daniel, Kaźmierczak, Kamila, Plessow, Philipp N., Studt, Felix
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10034847/ https://www.ncbi.nlm.nih.gov/pubmed/36969458 http://dx.doi.org/10.1021/acsomega.3c00502

Ejemplares similares

Toward Computing Accurate Free Energies in Heterogeneous Catalysis: a Case Study for Adsorbed Isobutene in H-ZSM-5
por: De Wispelaere, Kristof, et al.
Publicado: (2022)

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

Automated MUltiscale simulation environment
por: Sabadell-Rendón, Albert, et al.
Publicado: (2023)

DFT calculations of the structure and stability of copper clusters on MoS(2)
por: Nies, Cara-Lena, et al.
Publicado: (2020)

First-Principles Calculations of Oxygen-Dislocation Interaction in Magnesium
por: Fang, Chao, et al.
Publicado: (2019)

DFT calculations on the mechanism of copper-catalysed tandem arylation–cyclisation reactions of alkynes and diaryliodonium salts
por: Stenczel, Tamás Károly, et al.
Publicado: (2018)

Direct Benzene Hydroxylation with Dioxygen Induced by Copper Complexes: Uncovering the Active Species by DFT Calculations
por: Borrego, Elena, et al.
Publicado: (2022)

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

Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches
por: Li, Amanda, et al.
Publicado: (2014)

Characterization of Copper(II) Interactions with Sinefungin, a Nucleoside Antibiotic: Combined Potentiometric, Spectroscopic and DFT Studies
por: Jaworska, Maria, et al.
Publicado: (2007)

Effective Factor on Catalysis of Niobium Oxide for Magnesium
por: Gi, Hiroyuki, et al.
Publicado: (2020)

Mechanistic Study of Copper-Catalyzed C-H Hydroxylation/C-S Coupling by ESI-HR MS and DFT Calculations
por: Xu, Runsheng, et al.
Publicado: (2017)

Copper catalysis in organic synthesis
por: Anilkumar, Gopinathan, et al.
Publicado: (2020)

Copper catalysis in organic synthesis
por: Chemler, Sherry R
Publicado: (2015)

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)

Synthesis, characterization, DNA binding interactions, DFT calculations, and Covid-19 molecular docking of novel bioactive copper(I) complexes developed via unexpected reduction of azo-hydrazo ligands
por: Elsayed, Eman Hassan, et al.
Publicado: (2023)

DFT and TD-DFT investigation of calix[4]arene interactions with TFSI(−) ion
por: Gassoumi, B., et al.
Publicado: (2019)

Investigating the potential of organic semiconductor materials by DFT and TD-DFT calculations on aNDTs
por: Jothi, B., et al.
Publicado: (2023)

Spectroscopic properties and molecular structure of copper phytate complexes: IR, Raman, UV–Vis, EPR studies and DFT calculations
por: Zając, A., et al.
Publicado: (2018)

Phenotypic and genotypic divergence of plant–herbivore interactions along an urbanization gradient
por: Qu, Jiao, et al.
Publicado: (2022)

Interfacing with silica boosts the catalysis of copper
por: Xu, Chaofa, et al.
Publicado: (2018)

Copper catalysis with redox-active ligands
por: Das, Agnideep, et al.
Publicado: (2020)

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

DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells
por: Bourass, Mohamed, et al.
Publicado: (2016)

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)

Novel materials in heterogeneous catalysis
por: Baker, R Terry K, et al.
Publicado: (1990)

Heterogeneous catalysis for energy applications
por: Reina, Tomas R, et al.
Publicado: (2020)

Intermetallic compounds in heterogeneous catalysis
por: Armbrüster, Marc, et al.
Publicado: (2020)

Pulsed Photothermal Heterogeneous Catalysis
por: Baldi, Andrea, et al.
Publicado: (2023)

Experimental and DFT calculation study of interaction between silver nanoparticle and 1-butyl-3-methyl imidazolium tetrafluoroborate ionic liquid
por: Shukla, Madhulata, et al.
Publicado: (2021)

Modelling Catalyst Surfaces Using DFT Cluster Calculations
por: Czekaj, Izabela, et al.
Publicado: (2009)

Proton transfers in the Strecker reaction revealed by DFT calculations
por: Yamabe, Shinichi, et al.
Publicado: (2014)

Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences
por: Mazurek, Anna Helena, et al.
Publicado: (2020)

Double hybrid DFT calculations with Slater type orbitals
por: Förster, Arno, et al.
Publicado: (2020)

Relativistic Four-Component DFT Calculations of Vibrational Frequencies
por: Jakubowska, Katarzyna, et al.
Publicado: (2021)

Tetrahydropyrazolopyridines as antifriction and antiwear agents: experimental and DFT calculations
por: Kavita,, et al.
Publicado: (2020)

Cannot write session to /tmp/vufind_sessions/sess_lcftui9cgu8hlc7uvsgl4mlthu