Role of hydrogen absorption in supported Pd nanocatalysts during CO-PROX: Insights from operando X-ray absorption spectroscopy
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December 2018 |
Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine learning approaches
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October 2019 |
Synchrotron Techniques for In Situ Catalytic Studies: Capabilities, Challenges, and Opportunities
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September 2012 |
In Situ / Operando Electrocatalyst Characterization by X-ray Absorption Spectroscopy
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September 2020 |
Reactivity of Surface Species in Heterogeneous Catalysts Probed by In Situ X-ray Absorption Techniques
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February 2013 |
Photothermal Catalysis over Nonplasmonic Pt/TiO 2 Studied by Operando HERFD-XANES, Resonant XES, and DRIFTS
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October 2018 |
In situ coarsening study of inverse micelle-prepared Pt nanoparticles supported on γ-Al2O3: pretreatment and environmental effects
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January 2012 |
Subnanometer Substructures in Nanoassemblies Formed from Clusters under a Reactive Atmosphere Revealed Using Machine Learning
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August 2018 |
Unraveling the Dynamic Nature of a CuO/CeO 2 Catalyst for CO Oxidation in Operando : A Combined Study of XANES (Fluorescence) and DRIFTS
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April 2014 |
Mapping XANES spectra on structural descriptors of copper oxide clusters using supervised machine learning
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October 2019 |
Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles
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October 2017 |
Interpreting the Operando XANES of Surface-Supported Subnanometer Clusters: When Fluxionality, Oxidation State, and Size Effect Fight
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April 2020 |
Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces
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January 2020 |
Fluxionality of Catalytic Clusters: When It Matters and How to Address It
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February 2017 |
Surface‐supported cluster catalysis: Ensembles of metastable states run the show
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May 2019 |
Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity
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February 2018 |
Local Fluxionality of Surface-Deposited Cluster Catalysts: The Case of Pt 7 on Al 2 O 3
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March 2018 |
Computational Design of Clusters for Catalysis
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April 2018 |
Boron Switch for Selectivity of Catalytic Dehydrogenation on Size-Selected Pt Clusters on Al 2 O 3
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August 2017 |
Ethylene Dehydrogenation on Pt 4,7,8 Clusters on Al 2 O 3 : Strong Cluster Size Dependence Linked to Preferred Catalyst Morphologies
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April 2017 |
Copper Cluster Size Effect in Methanol Synthesis from CO 2
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May 2017 |
Oxidative Dehydrogenation of Cyclohexane by Cu vs Pd Clusters: Selectivity Control by Specific Cluster Dynamics
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January 2020 |
Particle Size Effects in the Catalytic Electroreduction of CO 2 on Cu Nanoparticles
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May 2014 |
Probing Active Sites in Cu x Pd y Cluster Catalysts by Machine-Learning-Assisted X-ray Absorption Spectroscopy
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July 2021 |
Ensemble-Average Representation of Pt Clusters in Conditions of Catalysis Accessed through GPU Accelerated Deep Neural Network Fitting Global Optimization
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November 2016 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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May 1994 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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January 1998 |
Structural Rearrangements of Subnanometer Cu Oxide Clusters Govern Catalytic Oxidation
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April 2020 |
Reaction Mechanism for Direct Propylene Epoxidation by Alumina-Supported Silver Aggregates: The Role of the Particle/Support Interface
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December 2013 |
X-ray absorption near-edge structure calculations beyond the muffin-tin approximation
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March 2001 |
Self-consistency, spin-orbit and other advances in the FDMNES code to simulate XANES and RXD experiments
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November 2009 |
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
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July 2013 |
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT
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June 2005 |
Copper K-edge XANES of Cu(I) and Cu(II) oxide mixtures
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November 2009 |
Species fine structure of transition metal Cu(II) in aqueous chloride-bearing solutions: Insights from X-ray absorption spectroscopy and ab initio XANES calculations
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March 2017 |
Dynamic Behavior of Single-Atom Catalysts in Electrocatalysis: Identification of Cu-N 3 as an Active Site for the Oxygen Reduction Reaction
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August 2021 |
An XAS study of the structure and thermodynamics of Cu(I) chloride complexes in brines up to high temperature (400°C, 600bar)
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October 2007 |
Size-Dependent Disorder–Order Transformation in the Synthesis of Monodisperse Intermetallic PdCu Nanocatalysts
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May 2016 |
Theoretical Analysis of Fe K-Edge XANES on Iron Pentacarbonyl
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March 2020 |
Identifying Cu-oxo species in Cu-zeolites by XAS: A theoretical survey by DFT-assisted XANES simulation and EXAFS wavelet transform
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April 2020 |