Axial Coordination Effect on the Oxygen Reduction Reaction of FeN4 Electrocatalysts Based on Grand Canonical Density Functional Theory

Insight into the Mechanism of Axial Ligands Regulating the Catalytic Activity of Fe–N 4 Sites for Oxygen Reduction Reaction

(2022) Kuang‐Min Zhao et al.   Advanced Energy Materials

Establishing a theoretical insight for penta-coordinated iron-nitrogen-carbon catalysts toward oxygen reaction

(2022) Ruihu Lu et al.   Nano Research

Insights into the activity of single-atom Fe-N-C catalysts for oxygen reduction reaction

(2022) Kang Liu et al.   Nature Communications

Facet Strain Strategy of Atomically Dispersed FeNC Catalyst for Efficient Oxygen Electrocatalysis

(2022) Yang Yuan et al.   ADVANCED FUNCTIONAL MATERIALS

Spin State as a Participator for Demetalation Durability and Activity of Fe–N–C Electrocatalysts

(2022) Fang Sun et al.   Journal of Physical Chemistry C

Kinetic Diagnostics and Synthetic Design of Platinum Group Metal-Free Electrocatalysts for the Oxygen Reduction Reaction Using Reactivity Maps and Site Utilization Descriptors

(2022) Fang Luo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identification of a Robust and Durable FeN4Cx Catalyst for ORR in PEM Fuel Cells and the Role of the Fifth Ligand

(2022) Parisa Nematollahi et al.   ACS Catalysis

Unraveling the mechanism of ligands regulating electronic structure of MN4 sites with optimized ORR catalytic performance

(2022) Bing Li et al.   APPLIED SURFACE SCIENCE

Two Types of Single-Atom FeN4 and FeN5 Electrocatalytic Active Centers on N-Doped Carbon Driving High Performance of the SA-Fe-NC Oxygen Reduction Reaction Catalyst

(2021) Xiao Liang et al.   CHEMISTRY OF MATERIALS

Single Ir Atom Anchored in Pyrrolic-N4 doped Graphene as A Promising Bifunctional Electrocatalyst for the ORR/OER: A Computational Study

(2021) Xinyi Li et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Chemical vapour deposition of Fe–N–C oxygen reduction catalysts with full utilization of dense Fe–N4 sites

(2021) Li Jiao et al.   NATURE MATERIALS

Metal‐Triazolate‐Framework‐Derived FeN 4 Cl 1 Single‐Atom Catalysts with Hierarchical Porosity for the Oxygen Reduction Reaction

(2021) Linyu Hu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Axial chlorine coordinated iron-nitrogen-carbon single-atom catalysts for efficient electrochemical CO2 reduction

(2021) Zhao Li et al.   CHEMICAL ENGINEERING JOURNAL

Boosting Electrochemical Oxygen Reduction Performance of Iron Phthalocyanine through Axial Coordination Sphere Interaction

(2021) Wenlin Zhang et al.   ChemSusChem

Electrocatalytic Reduction of CO2 to CO over Ag(110) and Cu(211) Modeled by Grand-Canonical Density Functional Theory

(2021) Yousef A. Alsunni et al.   Journal of Physical Chemistry C

Intrinsic Electrocatalytic Activity Regulation of M–N–C Single‐Atom Catalysts for Oxygen Reduction Reaction

(2020) Chang-Xin Zhao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Identifying Iron–Nitrogen/Carbon Active Structures for Oxygen Reduction Reaction under the Effect of Electrode Potential

(2020) Kun Mao et al.   Journal of Physical Chemistry Letters

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

Metal‐sulfur linkages achieved by organic tethering of Ru nanocrystals for enhanced electrochemical nitrogen reduction

(2020) Muhammad Ibrar Ahmed et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

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

Axial ligand effect on the stability of Fe–N–C electrocatalysts for acidic oxygen reduction reaction

(2020) Feiteng Wang et al.   Nano Energy

Versatile Strategy for Tuning ORR Activity of a Single Fe-N4 Site by Controlling Electron Withdrawing/Donating Properties of Carbon Plane

(2019) Yeongdong Mun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Progress in the Development of Fe-Based PGM-Free Electrocatalysts for the Oxygen Reduction Reaction

(2019) Ulises Martinez et al.   ADVANCED MATERIALS

Electronic structure engineering to boost oxygen reduction activity by controlling the coordination of the central metal

(2018) Yunhu Han et al.   Energy & Environmental Science

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

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

Active Sites and Mechanism of Oxygen Reduction Reaction Electrocatalysis on Nitrogen-Doped Carbon Materials

(2018) Santosh K. Singh et al.   ADVANCED MATERIALS

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Recent advancements in Pt and Pt-free catalysts for oxygen reduction reaction

(2015) Yao Nie et al.   CHEMICAL SOCIETY REVIEWS

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

(2015) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Activity of N-coordinated multi-metal-atom active site structures for Pt-free oxygen reduction reaction catalysis: Role of *OH ligands

(2015) Edward F. Holby et al.   Scientific Reports

A density functional theory study of oxygen reduction reaction on non-PGM Fe–Nx–C electrocatalysts

(2014) Shyam Kattel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Highly Crystalline Multimetallic Nanoframes with Three-Dimensional Electrocatalytic Surfaces

(2014) C. Chen et al.   SCIENCE

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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