Unified mechanistic understanding of CO2 reduction to CO on transition metal and single atom catalysts

Identification of Single-Atom Ni Site Active toward Electrochemical CO2 Conversion to CO

(2021) Haesol Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cation-Dependent Interfacial Structures and Kinetics for Outer-Sphere Electron-Transfer Reactions

(2021) Botao Huang et al.   Journal of Physical Chemistry C

Bayesian data analysis reveals no preference for cardinal Tafel slopes in CO2 reduction electrocatalysis

(2021) Aditya M. Limaye et al.   Nature Communications

Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction

(2021) Anand M. Verma et al.   Frontiers in Energy Research

The Importance of Acid–Base Equilibria in Bicarbonate Electrolytes for CO2 Electrochemical Reduction and CO Reoxidation Studied on Au(hkl) Electrodes

(2021) Giulia Marcandalli et al.   LANGMUIR

Unveiling the Active Structure of Single Nickel Atom Catalysis: Critical Roles of Charge Capacity and Hydrogen Bonding

(2020) Xunhua Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Double layer charging driven carbon dioxide adsorption limits the rate of electrochemical carbon dioxide reduction on Gold

(2020) Stefan Ringe et al.   Nature Communications

Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics

(2020) Md Delowar Hossain et al.   Nature Communications

P-block single-metal-site tin/nitrogen-doped carbon fuel cell cathode catalyst for oxygen reduction reaction

(2020) Fang Luo et al.   NATURE MATERIALS

Dipole-Field Interactions Determine the CO2 Reduction Activity of 2D Fe–N–C Single-Atom Catalysts

(2020) Sudarshan Vijay et al.   ACS Catalysis

Molecular engineering of dispersed nickel phthalocyanines on carbon nanotubes for selective CO2 reduction

(2020) Xiao Zhang et al.   Nature Energy

Driving force dependence of inner-sphere electron transfer for the reduction of CO2 on a gold electrode

(2020) Benjamin A. Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

A pyridinic Fe-N4 macrocycle models the active sites in Fe/N-doped carbon electrocatalysts

(2020) Travis Marshall-Roth et al.   Nature Communications

Thermal Transformation of Molecular Ni2+–N4 Sites for Enhanced CO2 Electroreduction Activity

(2020) Young Jin Sa et al.   ACS Catalysis

Stability and Redispersion of Ni Nanoparticles Supported on N-Doped Carbons for the CO2 Electrochemical Reduction

(2020) Paulina Prslja et al.   ACS Catalysis

Influence of Atomic Surface Structure on the Activity of Ag for the Electrochemical Reduction of CO2 to CO

(2019) Ezra L. Clark et al.   ACS Catalysis

Scaling Relations on Basal Plane Vacancies of Transition Metal Dichalcogenides for CO2 Reduction

(2019) Yongfei Ji et al.   Journal of Physical Chemistry C

Accurate Evaluation of Active-Site Density (SD) and Turnover Frequency (TOF) of PGM-Free Metal–Nitrogen-Doped Carbon (MNC) Electrocatalysts using CO Cryo Adsorption

(2019) Fang Luo et al.   ACS Catalysis

Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte

(2019) Stephanie Nitopi et al.   CHEMICAL REVIEWS

Atomically dispersed Fe3+ sites catalyze efficient CO2 electroreduction to CO

(2019) Jun Gu et al.   SCIENCE

Unraveling Mechanistic Reaction Pathways of the Electrochemical CO2 Reduction on Fe–N–C Single-Site Catalysts

(2019) Wen Ju et al.   ACS Energy Letters

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

(2019) Yuvraj Y. Birdja et al.   Nature Energy

Facile Electron Transfer to CO2 during Adsorption at the Metal|Solution Interface

(2019) Joseph A. Gauthier et al.   Journal of Physical Chemistry C

Implicit self-consistent electrolyte model in plane-wave density-functional theory

(2019) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Isolated Ni single atoms in graphene nanosheets for high-performance CO2 reduction

(2018) Kun Jiang et al.   Energy & Environmental Science

General Techno-Economic Analysis of CO2 Electrolysis Systems

(2018) Matthew Jouny et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Substantial Impact of Charge on Electrochemical Reactions of Two-Dimensional Materials

(2018) Donghoon Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory

(2018) Hari Thirumalai et al.   TOPICS IN CATALYSIS

Computational Design of Active Site Structures with Improved Transition-State Scaling for Ammonia Synthesis

(2018) Aayush R. Singh et al.   ACS Catalysis

pH Effects on the Selectivity of the Electrocatalytic CO2 Reduction on Graphene-Embedded Fe–N–C Motifs: Bridging Concepts between Molecular Homogeneous and Solid-State Heterogeneous Catalysis

(2018) Ana Sofia Varela et al.   ACS Energy Letters

Free-atom-like d states in single-atom alloy catalysts

(2018) M. T. Greiner et al.   Nature Chemistry

Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single-Atom Catalysts

(2018) Anjli M. Patel et al.   Journal of Physical Chemistry C

Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models

(2018) Joseph A. Gauthier et al.   ACS Catalysis

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The Central Role of Bicarbonate in the Electrochemical Reduction of Carbon Dioxide on Gold

(2017) Marco Dunwell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Combining theory and experiment in electrocatalysis: Insights into materials design

(2017) Zhi Wei Seh et al.   SCIENCE

Proton-coupled electron transfer in the electrocatalysis of CO2 reduction: prediction of sequential vs. concerted pathways using DFT

(2017) Adrien J. Göttle et al.   Chemical Science

Insights into the Low Overpotential Electroreduction of CO2 to CO on a Supported Gold Catalyst in an Alkaline Flow Electrolyzer

(2017) Sumit Verma et al.   ACS Energy Letters

Transition-Metal Single Atoms in a Graphene Shell as Active Centers for Highly Efficient Artificial Photosynthesis

(2017) Kun Jiang et al.   Chem

Inhibited proton transfer enhances Au-catalyzed CO2-to-fuels selectivity

(2016) Anna Wuttig et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electric Field Effects in Electrochemical CO2 Reduction

(2016) Leanne D. Chen et al.   ACS Catalysis

CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends

(2015) Andrew J. Medford et al.   CATALYSIS LETTERS

Unifying Kinetic and Thermodynamic Analysis of 2 e– and 4 e– Reduction of Oxygen on Metal Surfaces

(2014) Heine A. Hansen et al.   Journal of Physical Chemistry C

Effects ofd-band shape on the surface reactivity of transition-metal alloys

(2014) Hongliang Xin et al.   PHYSICAL REVIEW B

Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO2 Reduction to CO

(2013) Heine A. Hansen et al.   Journal of Physical Chemistry Letters

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic

(2013) David T. Limmer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electronic Structure Effects in Transition Metal Surface Chemistry

(2013) A. Vojvodic et al.   TOPICS IN CATALYSIS

Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters

(2012) Lin Li et al.   Journal of Physical Chemistry Letters

Structure of the catalytic sites in Fe/N/C-catalysts for O2-reduction in PEM fuel cells

(2012) Ulrike I. Kramm et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic shell structure and chemisorption on gold nanoparticles

(2011) A. H. Larsen et al.   PHYSICAL REVIEW B

Electrocatalytic and homogeneous approaches to conversion of CO2to liquid fuels

(2008) Eric E. Benson et al.   CHEMICAL SOCIETY REVIEWS