Coordination environments tune the activity of oxygen catalysis on single atom catalysts: A computational study

Rational Fabrication of Low‐Coordinate Single‐Atom Ni Electrocatalysts by MOFs for Highly Selective CO2 Reduction

(2021) Hai-Long Jiang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Stable Multifunctional Single-Atom Catalysts Adsorbed on Pyrazine-Modified Graphyne

(2021) Zhihua Zhang et al.   APPLIED SURFACE SCIENCE

Single-Atom Rhodium on Defective g-C3N4: A Promising Bifunctional Oxygen Electrocatalyst

(2021) Huan Niu et al.   ACS Sustainable Chemistry & Engineering

MIL‐101‐Derived Mesoporous Carbon Supporting Highly Exposed Fe Single‐Atom Sites as Efficient Oxygen Reduction Reaction Catalysts

(2021) Xiaoying Xie et al.   ADVANCED MATERIALS

A General Method for Transition Metal Single Atoms Anchored on Honeycomb‐Like Nitrogen‐Doped Carbon Nanosheets

(2020) Xiaoyan Zhang et al.   ADVANCED MATERIALS

Zinc‐Mediated Template Synthesis of Fe‐N‐C Electrocatalysts with Densely Accessible Fe‐N x Active Sites for Efficient Oxygen Reduction

(2020) Guangbo Chen et al.   ADVANCED MATERIALS

Phosphide-oxide honeycomb-like heterostructure CoP@CoMoO4/CC for enhanced hydrogen evolution reaction in alkaline solution

(2020) Zheng Liu et al.   JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY

Carbon-based electrocatalysts for sustainable energy applications

(2020) Jian Wang et al.   PROGRESS IN MATERIALS SCIENCE

Engineering unsymmetrically coordinated Cu-S1N3 single atom sites with enhanced oxygen reduction activity

(2020) Huishan Shang et al.   Nature Communications

Nanocasting SiO2 into metal–organic frameworks imparts dual protection to high-loading Fe single-atom electrocatalysts

(2020) Long Jiao et al.   Nature Communications

Computational Screening Single-Atom Catalysts Supported on g-CN for N2 Reduction: High Activity and Selectivity

(2020) Huan Niu et al.   ACS Sustainable Chemistry & Engineering

1D metal-dithiolene wires as a new class of bi-functional oxygen reduction and evolution single-atom electrocatalysts

(2020) Qingming Deng et al.   JOURNAL OF CATALYSIS

TMN4 complex embedded graphene as bifunctional electrocatalysts for high efficiency OER/ORR

(2020) Zhe Xue et al.   Journal of Energy Chemistry

Cascade anchoring strategy for general mass production of high-loading single-atomic metal-nitrogen catalysts

(2019) Lu Zhao et al.   Nature Communications

Ultrahigh-loading Zn Single-atom Catalyst for Highly Efficient Oxygen Reduction Reaction in both Acidic and Alkaline Media

(2019) Jia Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Fabricating Single‐Atom Catalysts from Chelating Metal in Open Frameworks

(2019) Yichao Lin et al.   ADVANCED MATERIALS

Coordination-controlled single-atom tungsten as a non-3d-metal oxygen reduction reaction electrocatalyst with ultrahigh mass activity

(2019) Zhigang Chen et al.   Nano Energy

Directly transforming copper (I) oxide bulk into isolated single-atom copper sites catalyst through gas-transport approach

(2019) Zhengkun Yang et al.   Nature Communications

Two-dimensional photocatalyst design: A critical review of recent experimental and computational advances

(2019) Yunxuan Zhao et al.   Materials Today

Bifunctional CoN x embedded graphene electrocatalysts for OER and ORR: A theoretical evaluation

(2018) Xilin Zhang et al.   CARBON

Predicting a new class of metal-organic frameworks as efficient catalyst for bi-functional oxygen evolution/reduction reactions

(2018) Xin Mao et al.   JOURNAL OF CATALYSIS

Highly Dispersed Platinum on Honeycomb-like NiO@Ni Film as a Synergistic Electrocatalyst for the Hydrogen Evolution Reaction

(2018) Zheng-Jun Chen et al.   ACS Catalysis

Three-Dimensional Honeycomb-Like Cu0.81Co2.19O4 Nanosheet Arrays Supported by Ni Foam and Their High Efficiency as Oxygen Evolution Electrodes

(2018) Woo-Sung Choi et al.   ACS Applied Materials & Interfaces

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

(2018) Yong Wang et al.   CHEMICAL REVIEWS

Enhanced oxygen reduction with single-atomic-site iron catalysts for a zinc-air battery and hydrogen-air fuel cell

(2018) Yuanjun Chen et al.   Nature Communications

Modern applications of low-valent early transition metals in synthesis and catalysis

(2018) Evan P. Beaumier et al.   Nature Reviews Chemistry

A MnN4 moiety embedded graphene as a magnetic gas sensor for CO detection: A first principle study

(2018) Sarawoot Impeng et al.   APPLIED SURFACE SCIENCE

Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting

(2017) Chongyi Ling et al.   NANO LETTERS

Single-Atom to Single-Atom Grafting of Pt1 onto FeN4 Center: Pt1 @FeNC Multifunctional Electrocatalyst with Significantly Enhanced Properties

(2017) Xiaojun Zeng et al.   Advanced Energy Materials

Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications

(2017) Youwei Wang et al.   National Science Review

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A covalent organic framework-based route to the in situ encapsulation of metal nanoparticles in N-rich hollow carbon spheres

(2016) Liyu Chen et al.   Chemical Science

Atomically isolated nickel species anchored on graphitized carbon for efficient hydrogen evolution electrocatalysis

(2016) Lili Fan et al.   Nature Communications

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

(2015) Andrew J. Medford et al.   JOURNAL OF CATALYSIS

Metallic Iron–Nickel Sulfide Ultrathin Nanosheets As a Highly Active Electrocatalyst for Hydrogen Evolution Reaction in Acidic Media

(2015) Xia Long et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2015) Andrea Zitolo et al.   NATURE MATERIALS

High-performance transition metal-doped Pt3Ni octahedra for oxygen reduction reaction

(2015) X. Huang et al.   SCIENCE

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

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

Reaction Pathway for Oxygen Reduction on FeN4 Embedded Graphene

(2014) Shyam Kattel et al.   Journal of Physical Chemistry Letters

Benchmarking the Stability of Oxygen Evolution Reaction Catalysts: The Importance of Monitoring Mass Losses

(2014) Rasmus Frydendal et al.   ChemElectroChem

Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06-L

(2012) Sijie Luo et al.   Journal of Physical Chemistry Letters

Synthesis and Activities of Rutile IrO2 and RuO2 Nanoparticles for Oxygen Evolution in Acid and Alkaline Solutions

(2012) Youngmin Lee et al.   Journal of Physical Chemistry Letters

Catalytic activity of Co–Nx/C electrocatalysts for oxygen reduction reaction: a density functional theory study

(2012) Shyam Kattel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states

(2012) Kristin A. Persson et al.   PHYSICAL REVIEW B

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

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

Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions

(2011) Federico Calle-Vallejo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Unraveling Oxygen Reduction Reaction Mechanisms on Carbon-Supported Fe-Phthalocyanine and Co-Phthalocyanine Catalysts in Alkaline Solutions

(2009) Rongrong Chen et al.   Journal of Physical Chemistry C

Shape-controlled synthesis of platinum nanocrystals for catalytic and electrocatalytic applications

(2008) Jingyi Chen et al.   Nano Today