Cargando…

Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models

[Image: see text] This Perspective aims at providing a road map to computational heterogeneous photocatalysis highlighting the knowledge needed to boost the design of efficient photocatalysts. A plausible computational framework is suggested focusing on static and dynamic properties of the relevant...

Descripción completa

Detalles Bibliográficos
Autores principales:	Morales-García, Ángel, Viñes, Francesc, Sousa, Carmen, Illas, Francesc
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10123813/ https://www.ncbi.nlm.nih.gov/pubmed/37042213 http://dx.doi.org/10.1021/acs.jpclett.3c00359

Ejemplares similares

Theoretical Analysis of Magnetic Coupling in the Ti(2)C Bare MXene
por: García-Romeral, Néstor, et al.
Publicado: (2023)

Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity
por: Dolz, Daniel, et al.
Publicado: (2021)

Identifying the Atomic Layer Stacking of Mo(2)C MXene by Probe Molecule Adsorption
por: Jurado, Anabel, et al.
Publicado: (2021)

Adsorption and Activation of CO(2) on Nitride MXenes: Composition, Temperature, and Pressure effects
por: Jurado, Anabel, et al.
Publicado: (2021)

MXenes à la Carte: Tailoring the Epitaxial Growth Alternating Nitrogen and Transition Metal Layers
por: Gouveia, José D., et al.
Publicado: (2022)

Role of N Doping in the Reduction of Titania Nanostructures
por: R Remesal, Elena, et al.
Publicado: (2023)

Machine Learning-Driven Discovery of Key Descriptors for CO(2) Activation over Two-Dimensional Transition Metal Carbides and Nitrides
por: Abraham, B. Moses, et al.
Publicado: (2023)

Relating X-ray photoelectron spectroscopy data to chemical bonding in MXenes
por: García-Romeral, Néstor, et al.
Publicado: (2021)

Subsurface Carbon: A General Feature of Noble Metals
por: Piqué, Oriol, et al.
Publicado: (2019)

Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) Surfaces of TiC and ZrC: A Computational Study
por: Silveri, Fabrizio, et al.
Publicado: (2022)

Charting the Atomic C Interaction with Transition Metal Surfaces
por: Piqué, Oriol, et al.
Publicado: (2022)

Artificial-intelligence-driven discovery of catalyst genes with application to CO(2) activation on semiconductor oxides
por: Mazheika, Aliaksei, et al.
Publicado: (2022)

Rigorous theoretical considerations on high energy scattering
por: Epstein, H
Publicado: (1968)

Description of a New Clade within Subtype 1 of Betaarterivirus suid 1 Causing Severe Outbreaks in Spain
por: Martín-Valls, Gerard E., et al.
Publicado: (2022)

Artificial Neural Network-Derived Unified Six-Dimensional Potential Energy Surface for Tetra Atomic Isomers of the Biogenic [H, C, N, O] System
por: Arab, Fatemeh, et al.
Publicado: (2023)

Getting rigorous with scientific rigor
por: Hofseth, Lorne J
Publicado: (2018)

A general but still unknown characteristic of active oxygen evolution electrocatalysts
por: Romeo, Eleonora, et al.
Publicado: (2023)

Evaluating Adsorbate–Solvent Interactions: Are Dispersion Corrections Necessary?
por: Romeo, Eleonora, et al.
Publicado: (2023)

Reduction of Hydrogenated ZrO(2) Nanoparticles by Water Desorption
por: Ruiz Puigdollers, Antonio, et al.
Publicado: (2017)

Toward Enhancing the Rigor of Causal-Inference Studies
por: Karp, Igor
Publicado: (2019)

Editorial: Scientific Rigor or Rigor Mortis?
por: Bernard, Christophe
Publicado: (2016)

Towards the Construction of a Mathematically Rigorous Framework for the Modelling of Evolutionary Fitness
por: Kuzenkov, Oleg, et al.
Publicado: (2019)

Rigors
Publicado: (1899)

Rigors
por: Burnie, W. Gilchrist
Publicado: (1889)

Rigorous Statistical Methods for Rigorous Microbiome Science
por: Willis, Amy D.
Publicado: (2019)

Localized surface plasmon resonance enhanced photocatalysis: an experimental and theoretical mechanistic investigation
por: Lemos de Souza, Michele, et al.
Publicado: (2018)

Towards a Rigorous Assessment of Systems Biology Models: The DREAM3 Challenges
por: Prill, Robert J., et al.
Publicado: (2010)

Towards solving the missing ice problem and the importance of rigorous model data comparisons
por: Yokoyama, Yusuke, et al.
Publicado: (2022)

Photocatalysis
por: Ikram, Saiqa
Publicado: (2019)

Photocatalysis
por: Xu, Rong
Publicado: (2014)

Toward an information theoretical description of communication in brain networks
por: Amico, Enrico, et al.
Publicado: (2021)

Ordered heterogeneity of molecular photosensitizer toward enhanced photocatalysis
por: Zhang, Ji-Hong, et al.
Publicado: (2022)

Importance of broken geometric symmetry of single-atom Pt sites for efficient electrocatalysis
por: Cho, Junsic, et al.
Publicado: (2023)

Rigor Mortis
Publicado: (1888)

Correction: Towards a Rigorous Assessment of Systems Biology Models: The DREAM3 Challenges
por: Prill, Robert J., et al.
Publicado: (2010)

Finite temperature phase transition in QCD: from heuristic models towards "rigorous" results
por: Patel, A D
Publicado: (1988)

Reply to: Towards solving the missing ice problem and the importance of rigorous model data comparisons
por: Gowan, Evan J., et al.
Publicado: (2022)

Potential models: predictive rigorous results
por: Martin, A
Publicado: (1993)

Minimum conditions for accurate modeling of urea production via co-electrolysis
por: Urrego-Ortiz, Ricardo, et al.
Publicado: (2023)

Photocatalysis: applications
por: Dionysiou, Dionysios D, et al.
Publicado: (2016)

Cannot write session to /tmp/vufind_sessions/sess_cmpcs5aviih6115qci9s17fr9n