Acid-Stable and Active M–N–C Catalysts for the Oxygen Reduction Reaction: The Role of Local Structure

In Situ X-ray Absorption Spectroscopy to Monitor the Degradation of Fe/N/C Cathode Catalyst in Proton Exchange Membrane Fuel Cells

(2021) Yuta Nabae et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Toward Rational Design of Single-Atom Catalysts

(2021) Bosi Peng et al.   Journal of Physical Chemistry Letters

Atomic-level tuning of Co–N–C catalyst for high-performance electrochemical H2O2 production

(2020) Euiyeon Jung et al.   NATURE MATERIALS

Enabling Direct H2O2 Production in Acidic Media through Rational Design of Transition Metal Single Atom Catalyst

(2020) Jiajian Gao et al.   Chem

Co‐based Single Atom Site Catalysts with High Stability for Selective Dehydrogenation of Formic Acid

(2020) Xiang Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Insights in the Oxygen Reduction Reaction: From Metallic Electrocatalysts to Diporphyrins

(2020) Hao Wan et al.   ACS Catalysis

Unveiling the Axial Hydroxyl Ligand on FeN 4 C Electrocatalysts and Its Impact on the pH‐Dependent Oxygen Reduction Activities and Poisoning Kinetics

(2020) Xin Yang et al.   Advanced Science

How Noninnocent Spectator Species Improve the Oxygen Reduction Activity of Single-Atom Catalysts: Microkinetic Models from First-Principles Calculations

(2020) Michael Rebarchik et al.   ACS Catalysis

Durability evaluation of a Fe–N–C catalyst in polymer electrolyte fuel cell environment via accelerated stress tests

(2020) Luigi Osmieri et al.   Nano Energy

Single-Atom Catalysts across the Periodic Table

(2020) Selina K. Kaiser et al.   CHEMICAL REVIEWS

Atomistic Insights into the Stability of Pt Single-Atom Electrocatalysts

(2020) Florian D. Speck et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct insights into the role of epoxy groups on cobalt sites for acidic H2O2 production

(2020) Qingran Zhang et al.   Nature Communications

Acidic Oxygen Evolution Reaction Activity–Stability Relationships in Ru-Based Pyrochlores

(2020) McKenzie A. Hubert et al.   ACS Catalysis

A comparison of single and double Co sites incorporated in N-doped graphene for the oxygen reduction reaction

(2020) Katrine L. Svane et al.   JOURNAL OF CATALYSIS

Acid Stability and Demetalation of PGM-Free ORR Electrocatalyst Structures from Density Functional Theory: A Model for “Single-Atom Catalyst” Dissolution

(2020) Edward F. Holby et al.   ACS Catalysis

Fe–N–C Electrocatalysts’ Durability: Effects of Single Atoms’ Mobility and Clustering

(2020) Kavita Kumar et al.   ACS Catalysis

Three-Dimensional Carbon Electrocatalysts for CO2 or CO Reduction

(2020) Hao Wan et al.   ACS Catalysis

Identification of durable and non-durable FeNx sites in Fe–N–C materials for proton exchange membrane fuel cells

(2020) Jingkun Li et al.   Nature Catalysis

Performance enhancement and degradation mechanism identification of a single-atom Co–N–C catalyst for proton exchange membrane fuel cells

(2020) Xiaohong Xie et al.   Nature Catalysis

Enhanced Oxygen Reduction Reaction on Fe/N/C Catalyst in Acetate Buffer Electrolyte

(2019) Kaspar Holst-Olesen et al.   ACS Catalysis

2D transition metal–TCNQ sheets as bifunctional single-atom catalysts for oxygen reduction and evolution reaction (ORR/OER)

(2019) Qingming Deng et al.   JOURNAL OF CATALYSIS

Electrochemical Reduction of CO2 on Metal-Nitrogen-Doped Carbon Catalysts

(2019) Ana Sofia Varela et al.   ACS Catalysis

Direct Growth of Carbon Nanotubes Doped with Single Atomic Fe-N4 Active Sites and Neighboring Graphitic Nitrogen for Efficient and Stable Oxygen Reduction Electrocatalysis

(2019) Dongsheng Xia et al.   ADVANCED FUNCTIONAL MATERIALS

Self-Adjusting Activity Induced by Intrinsic Reaction Intermediate in Fe–N–C Single-Atom Catalysts

(2019) Yu Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Operando Characterization of Iron Phthalocyanine Deactivation during Oxygen Reduction Reaction Using Electrochemical Tip-Enhanced Raman Spectroscopy

(2019) Zhu Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Improving the Activity of M−N 4 Catalysts for the Oxygen Reduction Reaction by Electrolyte Adsorption

(2019) Katrine L. Svane et al.   ChemSusChem

Engineering Energy Level of Metal Center: Ru Single-Atom Site for Efficient and Durable Oxygen Reduction Catalysis

(2019) Meiling Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamic oxygen adsorption on single-atomic Ruthenium catalyst with high performance for acidic oxygen evolution reaction

(2019) Linlin Cao et al.   Nature Communications

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

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

Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction

(2018) Ambarish Kulkarni et al.   CHEMICAL REVIEWS

A specific demetalation of Fe–N4 catalytic sites in the micropores of NC_Ar + NH3 is at the origin of the initial activity loss of the highly active Fe/N/C catalyst used for the reduction of oxygen in PEM fuel cells

(2018) Régis Chenitz et al.   Energy & Environmental Science

Enhanced Oxygen Reduction Activity by Selective Anion Adsorption on Non-Precious-Metal Catalysts

(2018) Kaspar Holst-Olesen et al.   ACS Catalysis

Achieving a Record-High Yield Rate of 120.9 μgNH3  mgcat.−1  h−1 for N2 Electrochemical Reduction over Ru Single-Atom Catalysts

(2018) Zhigang Geng et al.   ADVANCED MATERIALS

Unsaturated edge-anchored Ni single atoms on porous microwave exfoliated graphene oxide for electrochemical CO2

(2018) Yi Cheng et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Role of Local Carbon Structure Surrounding FeN4 Sites in Boosting the Catalytic Activity for Oxygen Reduction

(2017) Kexi Liu et al.   Journal of Physical Chemistry C

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

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

Design of N-Coordinated Dual-Metal Sites: A Stable and Active Pt-Free Catalyst for Acidic Oxygen Reduction Reaction

(2017) Jing Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermodynamic Stability in Acid Media of FeN 4 -Based Catalytic Sites Used for the Reaction of Oxygen Reduction in PEM Fuel Cells

(2017) Vassili P. Glibin et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Direct atomic-level insight into the active sites of a high-performance PGM-free ORR catalyst

(2017) Hoon T. Chung et al.   SCIENCE

Identification of catalytic sites in cobalt-nitrogen-carbon materials for the oxygen reduction reaction

(2017) Andrea Zitolo et al.   Nature Communications

Functional Independent Scaling Relation for ORR/OER Catalysts

(2016) Rune Christensen et al.   Journal of Physical Chemistry C

Bifunctional alloys for the electroreduction of CO2 and CO

(2016) H. A. Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Identification of catalytic sites for oxygen reduction in iron- and nitrogen-doped graphene materials

(2015) Andrea Zitolo et al.   NATURE MATERIALS

Quantifying the density and utilization of active sites in non-precious metal oxygen electroreduction catalysts

(2015) Nastaran Ranjbar Sahraie et al.   Nature Communications

Identifying systematic DFT errors in catalytic reactions

(2015) Rune Christensen et al.   Catalysis Science & Technology

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

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

Degradation of Fe/N/C catalysts upon high polarization in acid medium

(2014) Vincent Goellner et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of Transition Metals on the Structure and Performance of the Doped Carbon Catalysts Derived From Polyaniline and Melamine for ORR Application

(2014) Hongliang Peng et al.   ACS Catalysis

Global Optimization of Adsorbate–Surface Structures While Preserving Molecular Identity

(2013) Andrew A. Peterson   TOPICS IN CATALYSIS

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

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Oxygen reduction and evolution at single-metal active sites: Comparison between functionalized graphitic materials and protoporphyrins

(2012) F. Calle-Vallejo et al.   SURFACE SCIENCE

Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces

(2012) Venkatasubramanian Viswanathan et al.   ACS Catalysis

Single-Molecule Magnet Behavior with a Single Metal Center Enhanced through Peripheral Ligand Modifications

(2011) Titel Jurca et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Radical (HO●, H● and HOO●) Formation and Ionomer Degradation in Polymer Electrolyte Fuel Cells

(2011) Lorenz Gubler et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Iron-Based Catalysts with Improved Oxygen Reduction Activity in Polymer Electrolyte Fuel Cells

(2009) Michel Lefèvre et al.   SCIENCE

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

(2008) Heine A. Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Degradation mechanism study of perfluorinated proton exchange membrane under fuel cell operating conditions

(2007) Nagappan Ramaswamy et al.   ELECTROCHIMICA ACTA

Fe/N/C non-precious catalysts for PEM fuel cells: Influence of the structural parameters of pristine commercial carbon blacks on their activity for oxygen reduction

(2007) Fanny Charreteur et al.   ELECTROCHIMICA ACTA