Cargando…

On the Stability of Cu(5) Catalysts in Air Using Multireference Perturbation Theory

[Image: see text] An ab initio study of the interaction of O(2), the most abundant radical and oxidant species in the atmosphere, with a Cu(5) cluster, a new generation atomic metal catalyst, is presented. The open-shell nature of the reactant species is properly accounted for by using the multirefe...

Descripción completa

Detalles Bibliográficos
Autores principales:	Zanchet, Alexandre, López-Caballero, Patricia, Mitrushchenkov, Alexander O., Buceta, David, López-Quintela, Manuel Arturo, Hauser, Andreas W., Pilar de Lara-Castells, María
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2019
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7575162/ https://www.ncbi.nlm.nih.gov/pubmed/33101568 http://dx.doi.org/10.1021/acs.jpcc.9b08378

Ejemplares similares

Nonadiabatic Effects in the Molecular Oxidation of Subnanometric Cu(5) Clusters
por: Mitrushchenkov, Alexander O., et al.
Publicado: (2021)

Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group
por: Freitag, Leon, et al.
Publicado: (2017)

Increasing the optical response of TiO(2) and extending it into the visible region through surface activation with highly stable Cu(5) clusters
por: Pilar de Lara-Castells, María, et al.
Publicado: (2019)

Single-Root Multireference Brillouin–Wigner Perturbative Approach to Excitation Energies†
por: Chattopadhyay, Sudip
Publicado: (2021)

Mini Review: Quantum Confinement of Atomic and Molecular Clusters in Carbon Nanotubes
por: de Lara-Castells, María Pilar, et al.
Publicado: (2021)

Exploring the Catalytic Properties of Unsupported and TiO(2)-Supported Cu(5) Clusters: CO(2) Decomposition to CO and CO(2) Photoactivation
por: López-Caballero, Patricia, et al.
Publicado: (2019)

A Multireference Configuration Interaction Study of the Photodynamics of Nitroethylene
por: Borges, Itamar, et al.
Publicado: (2014)

Understanding the Metal Distribution in Core-Shell Nanoparticles Prepared in Micellar Media
por: Tojo, Concha, et al.
Publicado: (2015)

Multireference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation
por: Tenorio, Bruno Nunes Cabral, et al.
Publicado: (2022)

Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron–Sulfur Clusters
por: Zhai, Huanchen, et al.
Publicado: (2023)

Tailored surface composition of Au/Pt nanocatalysts synthesized in microemulsions: a simulation study
por: Pérez-Álvarez, Jorge, et al.
Publicado: (2020)

Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory
por: Park, Woojin, et al.
Publicado: (2023)

Reconciling Local Coupled Cluster with Multireference Approaches for Transition Metal Spin-State Energetics
por: Drosou, Maria, et al.
Publicado: (2022)

C–H Bond Activation by the Excited Zinc Atom: Gas-Phase Formation of Methylzinc Hydride (HZnCH(3)) Based on Multireference Second-Order Perturbation Theory and Coupled Cluster Calculations
por: Moc, Jerzy
Publicado: (2021)

We Trust You! A Multilevel-Multireferent Model Based on Organizational Trust to Explain Performance
por: Salanova, Marisa, et al.
Publicado: (2021)

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection
por: King, Daniel S., et al.
Publicado: (2022)

Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions
por: Hapka, Michał, et al.
Publicado: (2023)

CO Inversion on a NaCl(100) Surface: A Multireference Quantum Embedding Study
por: He, Nan, et al.
Publicado: (2023)

Tree Tensor Network State with Variable Tensor Order: An Efficient Multireference Method for Strongly Correlated Systems
por: Murg, V., et al.
Publicado: (2015)

Computational Characterization of the Intermixing of Iron Triade (Fe, Co, and Ni) Surfaces and Sub-nanometric Clusters with Atomic Gold
por: López-Caballero, Patricia, et al.
Publicado: (2021)

Pathways to Triplet or Singlet Oxygen during the Dissociation of Alkali Metal Superoxides: Insights by Multireference Calculations of Molecular Model Systems
por: Zaichenko, Aleksandr, et al.
Publicado: (2020)

Robust Touch Screen Readout System to Display Noise Using Multireference Differential Sensing Scheme for Flexible AMOLED Display
por: Lee, Junmin, et al.
Publicado: (2022)

Ultra-high thermal stability of sputtering reconstructed Cu-based catalysts
por: Yu, Jiafeng, et al.
Publicado: (2021)

Modification of large area Cu(2)O/CuO photocathode with CuS non-noble catalyst for improved photocurrent and stability
por: Panzeri, G., et al.
Publicado: (2020)

Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study
por: Das, Anita, et al.
Publicado: (2016)

Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry Density Functional Theory and Multireference Density Matrix Renormalization Group Perspectives
por: Pantazis, Dimitrios A.
Publicado: (2019)

Growth Dynamics and Processes Governing the Stability of Electrodeposited Size-Controlled Cubic Cu Catalysts
por: Grosse, Philipp, et al.
Publicado: (2020)

A Simple Entropic‐Driving Separation Procedure of Low‐Size Silver Clusters, Through Interaction with DNA
por: Buceta, David, et al.
Publicado: (2021)

Multireference Ab Initio Investigation on Ground and Low-Lying Excited States: Systematic Evaluation of J–J Mixing in a Eu(3+) Luminescent Complex
por: Babetto, Luca, et al.
Publicado: (2020)

Utilisation of waste Cu-, Mn- and Fe-loaded zeolites generated after wastewater treatment as catalysts for air treatment
por: Stanković, Mia, et al.
Publicado: (2022)

Construction of stabilized bulk-nano interfaces for highly promoted inverse CeO(2)/Cu catalyst
por: Yan, Han, et al.
Publicado: (2019)

Investigating the role of Cu-oxo species in Cu-nitrate formation over Cu-CHA catalysts
por: Negri, Chiara, et al.
Publicado: (2021)

Stochastic Stabilization of Phenotypic States: The Genetic Bistable Switch as a Case Study
por: Weber, Marc, et al.
Publicado: (2013)

Determination and perturbation of the electronic potentials of solid catalysts for innovative catalysis
por: Qi, Xingyu, et al.
Publicado: (2020)

Structure sensitivity of Cu and CuZn catalysts relevant to industrial methanol synthesis
por: van den Berg, Roy, et al.
Publicado: (2016)

Direct reaction between silicon and methanol over Cu-based catalysts: investigation of active species and regeneration of CuCl catalyst
por: Wang, Aili, et al.
Publicado: (2018)

Effects of the Core Location on the Structural Stability of Ni–Au Core–Shell Nanoparticles
por: Schnedlitz, Martin, et al.
Publicado: (2019)

The remarkable activity and stability of a highly dispersive beta-brass Cu-Zn catalyst for the production of ethylene glycol
por: Li, Molly Meng-Jung, et al.
Publicado: (2016)

Degradation of Bisphenol A by CeCu Oxide Catalyst in Catalytic Wet Peroxide Oxidation: Efficiency, Stability, and Mechanism
por: Jiao, Zhaojie, et al.
Publicado: (2019)

On the stability of the perturbative ground state in non Abelian Yang-Mills theories
por: Consoli, M, et al.
Publicado: (1985)

Cannot write session to /tmp/vufind_sessions/sess_3hsm9ok9uvio9nfkljgbv0feda