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Title: Probing the structure–property relationships of supported copper oxide nanoclusters for methane activation

Journal Article · · EES Catalysis
DOI: https://doi.org/10.1039/D3EY00234A · OSTI ID:2217626

Amorphous metal-oxide nanoclusters are investigated using DFT and machine learning for selective oxidation of methane.

Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-05CH11231; FG02-03ER15457
OSTI ID:
2217626
Journal Information:
EES Catalysis, Journal Name: EES Catalysis Journal Issue: 1 Vol. 2; ISSN 2753-801X; ISSN ECEACE
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United States
Language:
English

References (61)

Atomically Precise Single Metal Oxide Cluster Catalyst with Oxygen‐Controlled Activity journal March 2022
Strong Oxide‐Support Interaction over IrO2/V2O5 for Efficient pH‐Universal Water Splitting journal February 2022
Low-Temperature Atomic Layer Deposition of Copper Metal Thin Films: Self-Limiting Surface Reaction of Copper Dimethylamino-2-propoxide with Diethylzinc journal June 2009
Importance of Methane Chemical Potential for Its Conversion to Methanol on Cu‐Exchanged Mordenite journal May 2020
Reassessment of the Mechanisms of Thermal C−H Bond Activation of Methane by Cationic Magnesium Oxides: A Critical Evaluation of the Suitability of Different Density Functionals journal June 2019
Silver and copper nanoclusters in the lustre decoration of Italian Renaissance pottery: an EXAFS study journal July 2004
Size effects on the magnetic and optical properties of CuO nanoparticles journal November 2010
Auxiliary basis sets to approximate Coulomb potentials journal June 1995
Electronic factors determining the reactivity of metal surfaces journal December 1995
Theoretical insights into direct methane to methanol conversion over supported dicopper oxo nanoclusters journal August 2018
MoOx nanoclusters decorated on spinel-type transition metal oxide porous nanosheets for aerobic oxidative desulfurization of fuels journal February 2023
Ferromagnetic properties in CuO-nanocrystals embedded in PVDF matrix journal February 2020
Single Step Oxidation of Methane to Methanol–Towards Better Understanding journal January 2013
Net Electronic Charge as an Effective Electronic Descriptor for Oxygen Release and Transport Properties of SrFeO 3 -Based Oxygen Sorbents journal March 2021
Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles journal April 2018
Categorization of Quantum Dots, Clusters, Nanoclusters, and Nanodots journal January 2021
DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol journal February 2020
Formation of Active Cu-oxo Clusters for Methane Oxidation in Cu-Exchanged Mordenite journal March 2019
Computational Screening of Supported Metal Oxide Nanoclusters for Methane Activation: Insights into Homolytic versus Heterolytic C–H Bond Dissociation journal May 2023
Porphyrins as Templates for Site-Selective Atomic Layer Deposition: Vapor Metalation and in Situ Monitoring of Island Growth journal July 2016
Direct Conversion of Methane to Methanol by Metal-Exchanged ZSM-5 Zeolite (Metal = Fe, Co, Ni, Cu) journal November 2016
Methane Partial Oxidation over [Cu 2 (μ-O)] 2+ and [Cu 3 (μ-O) 3 ] 2+ Active Species in Large-Pore Zeolites journal January 2018
Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation journal March 2019
Largely Enhanced Ferromagnetism in Bare CuO Nanoparticles by a Small Size Effect journal February 2020
NiOx–FeOx Nanoclusters Anchored on g-C3N4 Sheets for Selective Seawater Oxidation with High Corrosion Resistance journal May 2022
Quantum Sized Gold Nanoclusters with Atomic Precision journal June 2012
Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters journal April 2015
Stochastic Surface Walking Method for Structure Prediction and Pathway Searching journal February 2013
Selective Oxidation of Methane by the Bis(μ-oxo)dicopper Core Stabilized on ZSM-5 and Mordenite Zeolites journal February 2005
Mixed Dithiolate Durene-DT and Monothiolate Phenylethanethiolate Protected Au130 Nanoparticles with Discrete Core and Core-Ligand Energy States journal September 2011
Electric Dipole Descriptor for Machine Learning Prediction of Catalyst Surface–Molecular Adsorbate Interactions journal April 2020
Quantitatively Determining Surface–Adsorbate Properties from Vibrational Spectroscopy with Interpretable Machine Learning journal August 2022
Electronic Oxide–Support Strong Interactions in the Graphdiyne-Supported Cuprous Oxide Nanocluster Catalyst journal January 2023
Electrostatic and Charge-Induced Methane Activation by a Concerted Double C–H Bond Insertion journal January 2017
Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal–Organic Framework journal July 2017
Electronic Effects on Room-Temperature, Gas-Phase C–H Bond Activations by Cluster Oxides and Metal Carbides: The Methane Challenge journal November 2017
Selective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal–Organic Framework journal May 2019
Hydrogen Atom or Proton Coupled Electron Transfer? C–H Bond Activation by Transition-Metal Oxides journal August 2019
Continuous Partial Oxidation of Methane to Methanol Catalyzed by Diffusion-Paired Copper Dimers in Copper-Exchanged Zeolites journal June 2019
Activity of Cu–Al–Oxo Extra-Framework Clusters for Selective Methane Oxidation on Cu-Exchanged Zeolites journal July 2021
Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation journal December 2011
Why gold is the noblest of all the metals journal July 1995
Stochastic surface walking method for crystal structure and phase transition pathway prediction journal January 2014
Catalytic cycle of the partial oxidation of methane to methanol over Cu-ZSM-5 revealed using DFT calculations journal January 2021
Cu oxo nanoclusters for direct oxidation of methane to methanol: formation, structure and catalytic performance journal January 2020
Light alkane oxidation over well-defined active sites in metal–organic framework materials journal January 2022
A single-stage partial oxidation of methane to methanol: a step forward in the synthesis of oxygenates journal January 2021
Two-step pyrolysis of Mn MIL-100 MOF into MnO nanoclusters/carbon and the effect of N-doping journal January 2022
Charge modulation over atomically precise metal nanoclusters via non-conjugated polymers for photoelectrochemical water oxidation journal January 2023
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy journal January 2005
Nanostructured cobalt and manganese oxide clusters as efficient water oxidation catalysts journal January 2010
Prediction of solid oxide fuel cell cathode activity with first-principles descriptors journal January 2011
Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst journal January 2012
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Small copper clusters studied by x-ray absorption near-edge structure journal April 2012
A unified formulation of the constant temperature molecular dynamics methods journal July 1984
Descriptors of atoms and structure information for predicting properties of crystalline materials journal February 2021
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Generalized Gradient Approximation Made Simple journal October 1996
SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates journal August 2018