Computational electrochemistry focusing on nanostructured catalysts: challenges and opportunities

Article Nanoscience & Nanotechnology

Controlling the Interfacial Charge Polarization of MOF-Derived 0D-2D vdW Architectures as a Unique Strategy for Bifunctional Oxygen Electrocatalysis

Md Ariful Ahsan et al.

Summary: This study reports a synthetic strategy using metal-organic frameworks (MOFs) to fabricate low-dimensional nanohybrids and demonstrates their excellent performance in oxygen reduction/oxygen evolution electrocatalysis.

ACS APPLIED MATERIALS & INTERFACES (2022)

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Review Chemistry, Multidisciplinary

Implicit Solvation Methods for Catalysis at Electrified Interfaces

Stefan Ringe et al.

Summary: Implicit solvation is an effective coarse-grained approach in atomic-scale simulations, commonly used in modeling electrochemistry and electrocatalysis, but faces challenges such as describing the entire double layer forming at the solid-liquid interface within tractable supercell sizes in DFT. Additional experimental or high-level theoretical data is needed for further advancement of this methodology in the SLI context.

CHEMICAL REVIEWS (2022)

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Review Chemistry, Multidisciplinary

Low-dimensional heterostructures for advanced electrocatalysis: an experimental and computational perspective

Md Ariful Ahsan et al.

Summary: Low dimensional electrocatalytic heterostructures have gained significant attention in the catalysis field due to their adjustable interfaces and electronic features, enabling nanoscale control of charge carriers and energetic states. This tutorial review provides an overview of recent advances in synthetic strategies for different dimensional nanoheterostructures, discussing their electrocatalytic performances and applications in water splitting and Zn-air battery device development.

CHEMICAL SOCIETY REVIEWS (2022)

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Article Chemistry, Physical

Facet-dependent spatial charge separation with rational cocatalyst deposition on BiVO4

Zhirun Xie et al.

Summary: It has been demonstrated that loading a cocatalyst onto a photocatalyst with exposed crystal facets can enhance photocatalytic activity. In this study, dual-faceted BiVO4 with different {010}/{110} exposure ratios was coupled with CoOx as a water oxidation cocatalyst. The location of cocatalyst deposition and the ratio of {010}/{110} facet exposure were found to determine the enhancement induced by the cocatalyst loading. Additionally, it was found that {010}-dominant BiVO4 benefitted more from the cocatalyst loading in both photocatalytic water oxidation and hydrogen peroxide generation reactions compared to {110}-dominant BiVO4.

MATERIALS TODAY ENERGY (2022)

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Review Chemistry, Physical

Reaction descriptors for the oxygen evolution reaction: Recent advances, challenges, and opportunities

Michael John Craig et al.

Summary: Using green hydrogen to reduce dependence on fossil fuels is important, but large-scale production is still not economical due to the cost and efficiency issues of electrocatalysts for the oxygen evolution reaction (OER). This mini-review outlines recent advances in the discovery and application of descriptors in OER catalysis, and discusses the challenges and opportunities in catalyst design strategies.

CURRENT OPINION IN ELECTROCHEMISTRY (2022)

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Proceedings Paper Materials Science, Multidisciplinary

Enhanced H2 evolution of visible light active SnO2@Mg nanoflower

S. Kannan et al.

Summary: In this study, a nano-flower photocatalyst based on tin oxide was developed using the Sol-Gel process and decorated with magnesium. This improved the performance of hydrogen evolution through visible light photocatalysis.

MATERIALS TODAY-PROCEEDINGS (2022)

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Review Materials Science, Multidisciplinary

2D/2D Heterostructures: Rational Design for Advanced Batteries and Electrocatalysis

Jun Mei et al.

Summary: Two-dimensional heterostructures consisting of two or more 2D building blocks possess intriguing electronic features at the nanosized interfacial regions. They can effectively modulate the confinement and transport of charge carriers, excitons, etc., bringing about extraordinary properties. Rational design and synthesis can regulate their electrochemical properties for advanced applications in batteries and electrocatalysis.

ENERGY & ENVIRONMENTAL MATERIALS (2022)

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Article Chemistry, Multidisciplinary

Tuning the Intermolecular Electron Transfer of Low-Dimensional and Metal-Free BCN/C60 Electrocatalysts via Interfacial Defects for Efficient Hydrogen and Oxygen Electrochemistry

Md Ariful Ahsan et al.

Summary: The development of OD-2D heterostructures composed of BCN NSs and C-60/F has led to the synthesis of supramolecular materials with multifunctional electrocatalytic properties for various reactions. By optimizing the intermolecular electron transfer, a nanohybrid material with 10% F in BCN NSs showed enhanced catalytic activity surpassing commercial RuO2 catalysts. The 10% F/BCN catalyst exhibited the highest tetrafunctional catalytic performance, achieving a cell potential of 1.61 V for water splitting at a current density of 10 mA cm(-)(2).

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

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Review Chemistry, Multidisciplinary

Metal-Semiconductor Heterostructures for Photoredox Catalysis: Where Are We Now and Where Do We Go?

Lan Yuan et al.

Summary: This review provides a comprehensive understanding of the structure-property-catalysis interplays of metal-semiconductor heterostructures (MSHs) for photoredox reactions, focusing on monitoring key photophysical/photochemical processes and design parameters. Applications of MSHs for solar energy conversion and the challenges/opportunities for further promoting this field are also discussed.

ADVANCED FUNCTIONAL MATERIALS (2021)

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Article Electrochemistry

Why approximating electrocatalytic activity by a single free-energy change is insufficient

Kai S. Exner

Summary: This paper compares three descriptors for approximating electrocatalytic activity and emphasizes the simplicity of assessing activity through a single free-energy change. These descriptors include thermodynamic overpotential, electrochemical-step symmetry index, and overpotential-dependent activity descriptor for multiple-electron processes.

ELECTROCHIMICA ACTA (2021)

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Article Chemistry, Physical

How Machine Learning Will Revolutionize Electrochemical Sciences

Aashutosh Mistry et al.

Summary: The development time of electrochemical systems is limited by the identification of new materials and understanding their electrochemical response. To shorten this cycle, machine learning can be used for data-driven predictions.

ACS ENERGY LETTERS (2021)

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Review Energy & Fuels

The Sabatier Principle in Electrocatalysis: Basics, Limitations, and Extensions

Hideshi Ooka et al.

Summary: The Sabatier principle, which emphasizes on the optimal binding energy between catalyst and reactant, has evolved from an empirical principle to a quantitative predictive tool thanks to the success of density functional theory (DFT). Understanding and overcoming the limitations and challenges of the Sabatier principle in its current thermodynamic context is crucial for the development of next-generation electrocatalysts.

FRONTIERS IN ENERGY RESEARCH (2021)

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Article Chemistry, Multidisciplinary

Nanoarchitecturing Carbon Nanodot Arrays on Zeolitic Imidazolate Framework-Derived Cobalt-Nitrogen-Doped Carbon Nanoflakes toward Oxygen Reduction Electrocatalysts

Yongqi Yin et al.

Summary: This study introduces a novel two-dimensional nanoporous heterostructured composite with the potential to enhance electrochemical performances. It consists of 2D microporous carbon nanoflakes uniformly decorated with carbon nanodots, allowing for increased exposure of active sites and improved mass transfer efficiency.

ACS NANO (2021)

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Article Chemistry, Physical

Recent Progress toward Ab Initio Modeling of Electrocatalysis

Jia-Bo Le et al.

Summary: This article summarizes the recent progress in method development for modeling electrochemical interfaces, including different methods for describing the electrolytes at the interfaces and different schemes for charging up the electrode surfaces. It also provides an outlook for future development in modeling methods and their applications to electrocatalysis.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Review Nanoscience & Nanotechnology

Approaches to modelling the shape of nanocrystals

Christina Boukouvala et al.

Summary: This review provides an overview of mathematical methods and software implementations for modeling crystal shapes, discussing various models and software in detail, pointing out their advantages and limitations, and finally offering a discussion and conclusion on the scientific applications of shape models.

NANO CONVERGENCE (2021)

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Article Chemistry, Physical

A potential and pH inclusive microkinetic model for hydrogen reactions on Pt surface

Guoping Gao et al.

Summary: This study utilized grand canonical fixed-potential calculations to obtain the charge transfer coefficient and potential-dependent reaction barriers, successfully predicting the polarization curves of hydrogen evolution reaction and hydrogen oxidation reaction. It demonstrated the unreliable correlation between Tafel slope and a specific reaction channel. The results highlighted the significant roles of the fixed-potential approach, explicit water layer structure, and cations in accurately predicting the Pt surface reactions.

CHEM CATALYSIS (2021)

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Review Chemistry, Multidisciplinary

Graphynes as emerging 2D-platforms for electronic and energy applications: a computational perspective

Tianwei He et al.

Summary: Graphyne, as one of the most interesting carbon allotropes besides graphene, shows great potential in electronic and energy applications due to its unique electronic properties. This review comprehensively describes the intrinsic electronic structure, chemical, and mechanical properties of graphyne from a theoretical perspective, aiming to accelerate the design of advanced energy and electronic devices based on graphyne in the future.

MATERIALS CHEMISTRY FRONTIERS (2021)

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Review Chemistry, Multidisciplinary

Clay nanotube-metal core/shell catalysts for hydroprocesses

Aleksandr Glotov et al.

Summary: Catalytic hydroprocesses are important in oil refining and petrochemistry, with the tailored design of new metal nanosystems and optimization of support, composition, and structure being a prospective strategy for enhancing catalyst efficiency. Current research is focused on designing nanoscale porous materials, with ceramic materials like natural halloysite nanotubes being of special interest.

CHEMICAL SOCIETY REVIEWS (2021)

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Article Chemistry, Multidisciplinary

Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics

Jia-Bo Le et al.

Summary: This study utilized advanced computational methods to simulate and analyze the electric double layers (EDL) of the electrified Pt(1 1 1)-H-ad/water interface, obtaining results that agree with experiments and providing a solid basis for understanding electrochemical processes.

JACS AU (2021)

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Review Electrochemistry

Modelling Bulk Electrolytes and Electrolyte Interfaces with Atomistic Machine Learning

Yunqi Shao et al.

Summary: Batteries and supercapacitors are electrochemical energy storage systems that require a molecular-level understanding of electrolytes for optimizing performance and ensuring safety. Atomistic machine learning is a promising technology for bridging microscopic models and macroscopic phenomena.

BATTERIES & SUPERCAPS (2021)

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Review Chemistry, Physical

Rational Catalyst Design for N2 Reduction under Ambient Conditions: Strategies toward Enhanced Conversion Efficiency

Lei Shi et al.

ACS CATALYSIS (2020)

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Article Multidisciplinary Sciences

Accelerated discovery of CO2 electrocatalysts using active machine learning

Miao Zhong et al.

NATURE (2020)

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Article Chemistry, Physical

A Universal Descriptor for the Screening of Electrode Materials for Multiple-Electron Processes: Beyond the Thermodynamic Overpotential

Kai S. Exner

ACS CATALYSIS (2020)

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Article Multidisciplinary Sciences

Gallic acid nanoflower immobilized membrane with peroxidase-like activity for m-cresol detection

Seyma Dadi et al.

SCIENTIFIC REPORTS (2020)

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Article Multidisciplinary Sciences

Molecular origin of negative component of Helmholtz capacitance at electrified Pt(111)/water interface

Jia-Bo Le et al.

SCIENCE ADVANCES (2020)

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Article Chemistry, Physical

Electrosorption at metal surfaces from first principles

Nicolas G. Hoermann et al.

NPJ COMPUTATIONAL MATERIALS (2020)

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Article Multidisciplinary Sciences

Key role of chemistry versus bias in electrocatalytic oxygen evolution

Hong Nhan Nong et al.

NATURE (2020)

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Article Chemistry, Physical

Substantial potential effects on single-atom catalysts for the oxygen evolution reaction simulated via a fixed-potential method

Guoping Gao et al.

JOURNAL OF CATALYSIS (2020)

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Article Chemistry, Physical

Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO2 Catalysts in Proton-Exchange Membrane Electrolyzers

Daniel Opalka et al.

ACS CATALYSIS (2019)

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Article Chemistry, Physical

Is Thermodynamics a Good Descriptor for the Activity? Re-investigation of Sabatier's Principle by the Free Energy Diagram in Electrocatalysis

Kai S. Exner

ACS CATALYSIS (2019)

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Article Chemistry, Physical

Beyond the Traditional Volcano Concept: Overpotential-Dependent Volcano Plots Exemplified by the Chlorine Evolution Reaction over Transition-Metal Oxides

Kai S. Exner

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

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Article Chemistry, Multidisciplinary

Electrocatalysis: Trimetallic Metal-Organic Framework Derived Carbon-Based Nanoflower Electrocatalysts for Efficient Overall Water Splitting (Adv. Mater. Interfaces 12/2019)

Yuwen Li et al.

Advanced Materials Interfaces (2019)

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Article Chemistry, Physical

Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics

Joseph A. Gauthier et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

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Review Chemistry, Physical

Recent advances in emerging single atom confined two-dimensional materials for water splitting applications

Abeer Alarawi et al.

MATERIALS TODAY ENERGY (2019)

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Review Chemistry, Physical

Hybrid solar energy harvesting and storage devices: The promises and challenges

D. Lau et al.

MATERIALS TODAY ENERGY (2019)

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Article Chemistry, Physical

Fast response electrochemical capacitor electrodes created by laser-reduction of carbon nanodots

Volker Strauss et al.

MATERIALS TODAY ENERGY (2019)

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Article Chemistry, Physical

Incorporation of gold nanocages into electrospun nanofibers for efficient water evaporation through photothermal heating

Tong Wu et al.

MATERIALS TODAY ENERGY (2019)

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Article Chemistry, Physical

Using easily prepared carbon nanodots to improve hole transport capacity of perovskite solar cells

Zhiqi Li et al.

MATERIALS TODAY ENERGY (2019)

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Article Chemistry, Physical

Interface-coupling of CoFe-LDH on MXene as high-performance oxygen evolution catalyst

Chongyan Hao et al.

MATERIALS TODAY ENERGY (2019)

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Article Chemistry, Multidisciplinary

Substantial Impact of Charge on Electrochemical Reactions of Two Dimensional Materials

Donghoon Kim et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

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Article Chemistry, Physical

Oxygen Evolution Reaction-The Enigma in Water Electrolysis

Emiliana Fabbri et al.

ACS CATALYSIS (2018)

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Article Electrochemistry

Activity - Stability Volcano Plots for the Investigation of Nano-Sized Electrode Materials in Lithium-Ion Batteries

Kai S. Exner

CHEMELECTROCHEM (2018)

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Article Chemistry, Physical

Steering post-C-C coupling selectivity enables high efficiency electroreduction of carbon dioxide to multi-carbon alcohols

Tao-Tao Zhuang et al.

NATURE CATALYSIS (2018)

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Review Chemistry, Physical

Fundamentals and scopes of doped carbon nanotubes towards energy and biosensing applications

Alexandru Muhulet et al.

MATERIALS TODAY ENERGY (2018)

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Article Chemistry, Multidisciplinary

The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface

Yuan Ping et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

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Article Chemistry, Physical

Endohedral metallofullerenes (M@C60) as efficient catalysts for highly active hydrogen evolution reaction

Tianwei He et al.

JOURNAL OF CATALYSIS (2017)

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Review Multidisciplinary Sciences

Combining theory and experiment in electrocatalysis: Insights into materials design

Zhi Wei Seh et al.

SCIENCE (2017)

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Article Chemistry, Multidisciplinary

Why conclusions from platinum model surfaces do not necessarily lead to enhanced nanoparticle catalysts for the oxygen reduction reaction

Federico Calle-Vallejo et al.

CHEMICAL SCIENCE (2017)

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Article Materials Science, Multidisciplinary

An improved method to predict the Wulff shape: An example for Li2CoSiO4

Ming Xu et al.

COMPUTATIONAL MATERIALS SCIENCE (2017)

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Finite field methods for the supercell modeling of charged insulator/electrolyte interfaces

Chao Zhang et al.

PHYSICAL REVIEW B (2016)

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Light upconverting core-shell nanostructures: nanophotonic control for emerging applications

Guanying Chen et al.

CHEMICAL SOCIETY REVIEWS (2015)

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Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

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SCIENCE (2015)

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Article Nanoscience & Nanotechnology

Nanoparticle shapes by using Wulff constructions and first-principles calculations

Georgios D. Barmparis et al.

BEILSTEIN JOURNAL OF NANOTECHNOLOGY (2015)

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Article Chemistry, Physical

Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems

Maximilian Kubillus et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

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Article Chemistry, Multidisciplinary

Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers

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ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

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Article Chemistry, Physical

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

Michael Gaus et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

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Density functional tight binding: application to organic and biological molecules

Michael Gaus et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

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Article Chemistry, Physical

A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water

Lee-Ping Wang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

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Article Chemistry, Multidisciplinary

Three-Dimensional Nanostructures as Highly Efficient Generators of Second Harmonic Light

Yu Zhang et al.

NANO LETTERS (2011)

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Article Chemistry, Physical

Origin of the overpotential for oxygen reduction at a fuel-cell cathode

JK Norskov et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

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Computational electrochemistry focusing on nanostructured catalysts: challenges and opportunities

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