Exploring spin states by hybrid functional methods to define correct trends in electrocatalytic activity of SACs embedded in N-doped graphene

High-Density Cobalt Single-Atom Catalysts for Enhanced Oxygen Evolution Reaction

(2023) Pawan Kumar et al.   Journal of the American Chemical Society

Copper-involved highly efficient oxygen reduction reaction in both alkaline and acidic media

(2022) Zehua Yang et al.   CHEMICAL ENGINEERING JOURNAL

Pushing Down the Limit of NH3 Detection of Graphene-Based Chemiresistive Sensors through Functionalization by Thermally Activated Tetrazoles Dimerization

(2022) Sonia Freddi et al.   ACS Nano

Using Coordination Chemistry Concepts to Unravel Electronic Properties of SACs in Bidimensional Materials

(2022) Daniele Perilli et al.   Journal of Physical Chemistry C

Identification of the Catalytically Dominant Iron Environment in Iron- and Nitrogen-Doped Carbon Catalysts for the Oxygen Reduction Reaction

(2022) Lingmei Ni et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spatial segregation of substitutional B atoms in graphene patterned by the moiré superlattice on Ir(111)

(2022) Marc G. Cuxart et al.   CARBON

Hydrogen in energy transition: A review

(2021) Ankica Kovač et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Regulating Electronic Spin Moments of Single-Atom Catalyst Sites via Single-Atom Promoter Tuning on S-Vacancy MoS2 for Efficient Nitrogen Fixation

(2021) Qian Dang et al.   Journal of Physical Chemistry Letters

Dynamic Behavior of Single-Atom Catalysts in Electrocatalysis: Identification of Cu-N3 as an Active Site for the Oxygen Reduction Reaction

(2021) Ji Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Gas Sensing by Metal and Nonmetal Co-Doped Graphene on a Ni Substrate

(2021) Anu Baby et al.   Journal of Physical Chemistry C

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

Can Single Metal Atoms Trapped in Defective h-BN/Cu(111) Improve Electrocatalysis of the H2 Evolution Reaction?

(2020) Daniele Perilli et al.   Journal of Physical Chemistry C

Mechanism of CO Intercalation through the Graphene/Ni(111) Interface and Effect of Doping

(2020) Daniele Perilli et al.   Journal of Physical Chemistry Letters

Regulating Photocatalysis by Spin-State Manipulation of Cobalt in Covalent Organic Frameworks

(2020) Yun-Nan Gong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Single Atom Catalysts (SAC) Trapped in Defective and Nitrogen-doped Graphene Supported on Metal Substrates

(2020) Anu Baby et al.   CARBON

Computational Methods in Heterogeneous Catalysis

(2020) Benjamin W. J. Chen et al.   CHEMICAL REVIEWS

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

Computational electrochemistry of water oxidation on metal-doped and metal-supported defective h-BN

(2019) Daniele Perilli et al.   ChemSusChem

Activity–Selectivity Trends in the Electrochemical Production of Hydrogen Peroxide over Single-Site Metal–Nitrogen–Carbon Catalysts

(2019) Yanyan Sun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hetero-N-Coordinated Co Single Sites with High Turnover Frequency for Efficient Electrocatalytic Oxygen Evolution in an Acidic Medium

(2019) Hui Su et al.   ACS Energy Letters

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

Unveiling the Activity Origin of Electrocatalytic Oxygen Evolution over Isolated Ni Atoms Supported on a N‐Doped Carbon Matrix

(2019) Huabin Zhang et al.   ADVANCED MATERIALS

Nitrogen-Coordinated Single Cobalt Atom Catalysts for Oxygen Reduction in Proton Exchange Membrane Fuel Cells

(2018) Xiao Xia Wang et al.   ADVANCED MATERIALS

Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction

(2018) Ambarish Kulkarni et al.   CHEMICAL REVIEWS

Highly Dispersed Cu-NX Moieties Embedded in Graphene: A Promising Electrocatalyst towards Oxygen Reduction Reaction

(2018) Xiangyu Lu et al.   ChemElectroChem

Room-Temperature Methane Conversion by Graphene-Confined Single Iron Atoms

(2018) Xiaoju Cui et al.   Chem

Graphene Defects Trap Atomic Ni Species for Hydrogen and Oxygen Evolution Reactions

(2018) Longzhou Zhang et al.   Chem

h-BN Defective Layers as Giant N-Donor Macrocycles for Cu Adatom Trapping from the Underlying Metal Substrate

(2018) Daniele Perilli et al.   Journal of Physical Chemistry C

Catalysis with Two-Dimensional Materials Confining Single Atoms: Concept, Design, and Applications

(2018) Yong Wang et al.   CHEMICAL REVIEWS

Single Atomic Iron Catalysts for Oxygen Reduction in Acidic Media: Particle Size Control and Thermal Activation

(2017) Hanguang Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ionic Exchange of Metal–Organic Frameworks to Access Single Nickel Sites for Efficient Electroreduction of CO2

(2017) Changming Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Combining theory and experiment in electrocatalysis: Insights into materials design

(2017) Zhi Wei Seh et al.   SCIENCE

Highly doped and exposed Cu(i)–N active sites within graphene towards efficient oxygen reduction for zinc–air batteries

(2016) Haihua Wu et al.   Energy & Environmental Science

Recent Trends and Perspectives in Electrochemical Water Splitting with an Emphasis on Sulfide, Selenide, and Phosphide Catalysts of Fe, Co, and Ni: A Review

(2016) Sengeni Anantharaj et al.   ACS Catalysis

Single-Atom Pd1/Graphene Catalyst Achieved by Atomic Layer Deposition: Remarkable Performance in Selective Hydrogenation of 1,3-Butadiene

(2015) Huan Yan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomic cobalt on nitrogen-doped graphene for hydrogen generation

(2015) Huilong Fei et al.   Nature Communications

Effect of transition metal (M: Fe, Co or Mn) for the oxygen reduction reaction with non-precious metal catalysts in acid medium

(2014) C. Domínguez et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Boron-doped graphene as active electrocatalyst for oxygen reduction reaction at a fuel-cell cathode

(2014) Gianluca Fazio et al.   JOURNAL OF CATALYSIS

Origin of the Electrocatalytic Oxygen Reduction Activity of Graphene-Based Catalysts: A Roadmap to Achieve the Best Performance

(2014) Yan Jiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Single and Multiple Doping in Graphene Quantum Dots: Unraveling the Origin of Selectivity in the Oxygen Reduction Reaction

(2014) Marco Favaro et al.   ACS Catalysis

Density-Functional-Theory Calculation Analysis of Active Sites for Four-Electron Reduction of O2 on Fe/N-Doped Graphene

(2014) Wei Liang et al.   ACS Catalysis

Emerging electrochemical energy conversion and storage technologies

(2014) Sukhvinder P. S. Badwal et al.   Frontiers in Chemistry

Boosting Graphene Reactivity with Oxygen by Boron Doping: Density Functional Theory Modeling of the Reaction Path.

(2013) Lara Ferrighi et al.   Journal of Physical Chemistry C

Manipulation of spin state of iron porphyrin by chemisorption on magnetic substrates

(2013) Sumanta Bhandary et al.   PHYSICAL REVIEW B

Overview on fuel cells

(2013) Umberto Lucia   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

High Performance Fe- and N- Doped Carbon Catalyst with Graphene Structure for Oxygen Reduction

(2013) Hongliang Peng et al.   Scientific Reports

Electrocatalytic Oxygen Evolution Reaction (OER) on Ru, Ir, and Pt Catalysts: A Comparative Study of Nanoparticles and Bulk Materials

(2012) Tobias Reier et al.   ACS Catalysis

Boron-Doped Carbon Nanotubes as Metal-Free Electrocatalysts for the Oxygen Reduction Reaction

(2011) Lijun Yang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Single-atom catalysis of CO oxidation using Pt1/FeO x

(2011) Botao Qiao et al.   Nature Chemistry

A review of climate change, mitigation and adaptation

(2011) S. VijayaVenkataRaman et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

High-Performance Electrocatalysts for Oxygen Reduction Derived from Polyaniline, Iron, and Cobalt

(2011) G. Wu et al.   SCIENCE

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Irreversible climate change due to carbon dioxide emissions

(2009) Susan Solomon et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Nanostructured Materials for Electrochemical Energy Conversion and Storage Devices

(2008) Yu-Guo Guo et al.   ADVANCED MATERIALS