☆ 4.6 Review

The importance of surface coverages in the rational design of electrocatalysts

CURRENT OPINION IN ELECTROCHEMISTRY (2023)

Related references

Note: Only part of the references are listed.

Article Chemistry, Physical

A study of two-dimensional single atom-supported MXenes as hydrogen evolution reaction catalysts using density functional theory and machine learning

Hongxing Liang et al.

Summary: The researchers utilized density functional theory calculations to analyze the catalytic performance and stability of a series of two-dimensional single-atom MXene catalysts, and found that some of these catalysts exhibit electrocatalytic activity surpassing that of platinum and possess thermal stability.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2023)

Add to Collection

Editorial Material Multidisciplinary Sciences

How pH affects electrochemical processes Three mechanisms underlie the impact of pH on the activity of electrochemical reactions

Nitish Govindarajan et al.

SCIENCE (2022)

Add to Collection

Review Chemistry, Multidisciplinary

Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer

Robert E. Warburton et al.

Summary: Proton-coupled electron transfer (PCET) is crucial in electrocatalytic processes. Various theoretical and computational methods have been developed to study electrochemical PCET and calculate related potentials and energies. Periodic density functional theory is also utilized to perform molecular dynamics simulations. Maintaining a constant electrode potential and modeling complex interactions in the electric double layer have been explored. Both homogeneous and heterogeneous electrochemical PCET have been studied, providing analytical expressions for rate constants and current densities.

CHEMICAL REVIEWS (2022)

Add to Collection

Article Multidisciplinary Sciences

Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis

Pushkar G. Ghanekar et al.

Summary: This paper presents a catalyst surface model called ACE-GCN, which takes into account various atomic configurations and successfully describes the influence of atomic-scale factors in heterogeneous catalytic reactions. The use of this model accelerates the development of rigorous descriptions of catalyst surfaces under in-situ conditions.

NATURE COMMUNICATIONS (2022)

Add to Collection

Article Chemistry, Multidisciplinary

The mechanism for acetate formation in electrochemical CO(2) reduction on Cu: selectivity with potential, pH, and nanostructuring

Hendrik H. Heenen et al.

Summary: Nanostructured Cu catalysts have been found to enhance the selectivities and geometric activities for high value C-C coupled products in electrochemical CO(2) reduction reaction. The selectivity mechanism for acetate formation has been elucidated through ab initio simulations, kinetic-transport model, and loading dependent experiments, indicating that the selectivity is influenced by variations in electrolyte pH and local mass transport properties rather than Cu's intrinsic activity.

ENERGY & ENVIRONMENTAL SCIENCE (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Real-time Monitoring Reveals Dissolution/Redeposition Mechanism in Copper Nanocatalysts during the Initial Stages of the CO2 Reduction Reaction

Jan Vavra et al.

Summary: This study reveals the reconstruction mechanism of Cu-based nanocatalysts during the electrochemical CO2 reduction reaction, as well as the key role of copper oxides in this process, through a combination of electrochemical in situ transmission electron microscopy and operando X-ray absorption spectroscopy. Understanding these underlying processes provides a pathway to rational design of Cu electro(re)deposited catalysts and stability improvement for catalysts fabricated by other methods.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

Add to Collection

Review Chemistry, Multidisciplinary

In Situ/Operando Electrocatalyst Characterization by X-ray Absorption Spectroscopy

Janis Timoshenko et al.

Summary: X-ray absorption spectroscopy (XAS) is a crucial method for investigating the structure and composition of heterogeneous catalysts, revealing the nature of active sites and establishing links between structural motifs, local electronic structure, and catalytic properties. Recent advancements in instrumentation and data analysis approaches for deciphering X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectra have been discussed, with emphasis on applications in the field of heterogeneous catalysis, particularly in electrocatalysis.

CHEMICAL REVIEWS (2021)

Add to Collection

Review Chemistry, Physical

Machine Learning in Screening High Performance Electrocatalysts for CO2 Reduction

Ning Zhang et al.

Summary: This paper reviews the development of machine learning methods in screening CO2 reduction electrocatalysts, which can predict and understand the catalytic activity and reaction pathway of various materials. Machine learning is recognized as a fast and low-cost method for effectively exploring high performance electrocatalysts for CO2 reduction.

SMALL METHODS (2021)

Add to Collection

Article Multidisciplinary Sciences

Understanding potential-dependent competition between electrocatalytic dinitrogen and proton reduction reactions

Changhyeok Choi et al.

Summary: The study investigates the potential-dependent competition between electrochemical NRR and HER, revealing that the crossover of H coverage and N-2 coverage leads to the premature decrease of NRR activity. The larger charge transfer in H+ adsorption poses a fundamental challenge to practical electrochemical NRR, and several strategies are suggested to overcome this challenge.

NATURE COMMUNICATIONS (2021)

Add to Collection

Review Chemistry, Multidisciplinary

Recent advances in activating surface reconstruction for the high-efficiency oxygen evolution reaction

Likun Gao et al.

Summary: Recent advancements in the development of cost-effective and high-efficiency transition metal-based electrocatalysts have led to a better understanding of the dynamic reconstruction of surface structures during electrocatalytic water oxidation, especially the anodic oxygen evolution reaction (OER). Through operando and in situ techniques, it has been found that electrocatalysts undergo surface reconstruction to form actual active species during OER in alkaline solution. By exploring issues such as initiators for surface reconstruction and establishing relationships between structure, composition, and electrocatalytic activity, progress has been made in the rational manipulation of in situ catalyst surface reconstruction for the development of high-efficiency electrocatalysts.

CHEMICAL SOCIETY REVIEWS (2021)

Add to Collection

Article Chemistry, Physical

A computational study of the electrochemical cyanide reduction for ambient ammonia production on a nickel cathode

Kevin Brennan et al.

Summary: The global population's reliance on ammonia has made the Haber-Bosch process one of the most studied processes in chemistry, yet electroreduction of N-2 still requires harsh conditions. Experimental and theoretical studies show that electroreduction of cyanide on a Ni cathode can produce methylamine as the major product, highlighting a potential alternative pathway for sustainable ammonia production under ambient conditions.

CATALYSIS SCIENCE & TECHNOLOGY (2021)

Add to Collection

Article Chemistry, Physical

Predicted Optimal Bifunctional Electrocatalysts for the Hydrogen Evolution Reaction and the Oxygen Evolution Reaction Using Chalcogenide Heterostructures Based on Machine Learning Analysis of in Silico Quantum Mechanics Based High Throughput Screening

Lei Ge et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

Add to Collection

Article Chemistry, Physical

Strategies to Control Electrochemical Hydrogenation and Hydrogenolysis of Furfural and Minimize Undesired Side Reactions

Andrew S. May et al.

ACS CATALYSIS (2020)

Add to Collection

Article Chemistry, Multidisciplinary

Efficient Ammonia Electrosynthesis from Nitrate on Strained Ruthenium Nanoclusters

Jie Li et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Add to Collection

Article Multidisciplinary Sciences

Accelerated discovery of CO2 electrocatalysts using active machine learning

Miao Zhong et al.

NATURE (2020)

Add to Collection

Article Chemistry, Physical

Active Learning Accelerated Discovery of Stable Iridium Oxide Polymorphs for the Oxygen Evolution Reaction

Raul A. Flores et al.

CHEMISTRY OF MATERIALS (2020)

Add to Collection

Article Chemistry, Physical

Standard and Reversible Hydrogen Electrodes: Theory, Design, Operation, and Applications

Gregory Jerkiewicz

ACS CATALYSIS (2020)

Add to Collection

Editorial Material Chemistry, Physical

Opportunities and Challenges for Renewable Power-to-X

Rahman Daiyan et al.

ACS ENERGY LETTERS (2020)

Add to Collection

Article Chemistry, Physical

Analysis of Acid-Stable and Active Oxides for the Oxygen Evolution Reaction

G. T. Kasun Kalhara Gunasooriya et al.

ACS ENERGY LETTERS (2020)

Add to Collection

Article Chemistry, Physical

Accelerating 2D MXene catalyst discovery for the hydrogen evolution reaction by computer-driven workflow and an ensemble learning strategy

Xiaoxu Wang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

Add to Collection

Article Chemistry, Physical

In situX-ray diffraction and X-ray absorption spectroscopy of electrocatalysts for energy conversion reactions

Chia-Jui Chang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

Add to Collection

Article Chemistry, Physical

Directly predicting limiting potentials from easily obtainable physical properties of graphene-supported single-atom electrocatalysts by machine learning

Shiru Lin et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

Add to Collection

Review Chemistry, Physical

Mechanism and kinetics of the hydrogen evolution reaction

Andrzej Lasia

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2019)

Add to Collection

Article Chemistry, Physical

Toward a Design of Active Oxygen Evolution Catalysts: Insights from Automated Density Functional Theory Calculations and Machine Learning

Seoin Back et al.

ACS CATALYSIS (2019)

Add to Collection

Review Energy & Fuels

Advances and challenges in understanding the electrocatalytic conversion of carbon dioxide to fuels

Yuvraj Y. Birdja et al.

NATURE ENERGY (2019)

Add to Collection

Review Chemistry, Physical

Rational catalyst and electrolyte design for CO2 electroreduction towards multicarbon products

Dunfeng Gao et al.

NATURE CATALYSIS (2019)

Add to Collection

Review Chemistry, Physical

Modelling the electric double layer at electrode/electrolyte interfaces

Axel Gross et al.

CURRENT OPINION IN ELECTROCHEMISTRY (2019)

Add to Collection

Review Multidisciplinary Sciences

Combining theory and experiment in electrocatalysis: Insights into materials design

Zhi Wei Seh et al.

SCIENCE (2017)

Add to Collection

Article Chemistry, Multidisciplinary

Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid

Jong Suk Yoo et al.

CHEMSUSCHEM (2016)

Add to Collection

Article Chemistry, Physical

Two-Dimensional Materials as Catalysts for Energy Conversion

Samira Siahrostami et al.

CATALYSIS LETTERS (2016)

Add to Collection

Article Chemistry, Applied

Controlling the selectivity of CO2 electroreduction on copper: The effect of the electrolyte concentration and the importance of the local pH

Ana Sofia Varela et al.

CATALYSIS TODAY (2016)

Add to Collection

Article Electrochemistry

Hydrogen and halide co-adsorption on Pt(111) in an electrochemical environment: a computational perspective

Florian Gossenberger et al.

ELECTROCHIMICA ACTA (2016)

Add to Collection

Article Engineering, Chemical

Ionic Adsorbate Structures on Metal Electrodes Calculated from First-Principles

Xiaohang Lin et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2016)

Add to Collection

Article Electrochemistry

The Impact of Specifically Adsorbed Ions on the Copper-Catalyzed Electroreduction of CO2

Sneha A. Akhade et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2016)

Add to Collection

Article Chemistry, Physical

Computationally Probing the Performance of Hybrid, Heterogeneous, and Homogeneous Iridium-Based Catalysts for Water Oxidation

Max Garcia-Melchor et al.

CHEMCATCHEM (2016)

Add to Collection

Article Chemistry, Multidisciplinary

Sulfur poisoning of emergent and current electrocatalysts: vulnerability of MoS2, and direct correlation to Pt hydrogen evolution reaction kinetics

Shu Min Tan et al.

NANOSCALE (2015)

Add to Collection

Article Chemistry, Physical

Equilibrium coverage of halides on metal electrodes

Florian Gossenberger et al.

SURFACE SCIENCE (2015)

Add to Collection

Article Chemistry, Physical

Role of Water and Adsorbed Hydroxyls on Ethanol Electrochemistry on Pd: New Mechanism, Active Centers, and Energetics for Direct Ethanol Fuel Cell Running in Alkaline Medium

Tian Sheng et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Add to Collection

Article Chemistry, Physical

A systematic DFT study of hydrogen diffusion on transition metal surfaces

Lilja Kristinsdottir et al.

SURFACE SCIENCE (2012)

Add to Collection

Article Chemistry, Multidisciplinary

Contributions of organic electrosynthesis to green chemistry

Hans J. Schaefer

COMPTES RENDUS CHIMIE (2011)

Add to Collection

Article Chemistry, Physical

Electrochemical chlorine evolution at rutile oxide (110) surfaces

Heine A. Hansen et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Add to Collection

Article Chemistry, Physical

Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT

Heine A. Hansen et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Add to Collection

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)

Add to Collection

© Peeref 2019-2024. All rights reserved.