Tuning the N Coordination Environment of Ir Single-Atom-Catalyst for Highly Efficient ORR and OER: A Computational Study

Carbon-coordinated atomic cobalt directly embedded on carbon cloth for alkaline hydrogen evolution at high current density

(2023) Pengwei Zhao et al.   CHEMICAL ENGINEERING JOURNAL

Applying machine-learning screening of single transition metal atoms anchored on N-doped γ-graphyne for carbon monoxide electroreduction toward C1 products

(2023) Dongxu Jiao et al.   Nano Research

Atomically Dispersed Fe–Co Dual Metal Sites as Bifunctional Oxygen Electrocatalysts for Rechargeable and Flexible Zn–Air Batteries

(2022) Yuting He et al.   ACS Catalysis

Computational screening of single-atom alloys TM@Ru(0001) for enhanced electrochemical nitrogen reduction reaction

(2022) Gurpreet Kour et al.   Journal of Materials Chemistry A

Multi-walled carbon nanotube supported Manganese Selenide as Highly Active Bifunctional OER and ORR electrocatalyst

(2022) Harish Singh et al.   Journal of Materials Chemistry A

Electroreduction NO to NH3 over single metal atom anchored on pyrrole type defective graphene: A DFT study

(2022) Jiazhi Wang et al.   CHINESE CHEMICAL LETTERS

Iron atom–cluster interactions increase activity and improve durability in Fe–N–C fuel cells

(2022) Xin Wan et al.   Nature Communications

Pseudo-adsorption and long-range redox coupling during oxygen reduction reaction on single atom electrocatalyst

(2022) Jie-Wei Chen et al.   Nature Communications

Design of Hierarchical Oxide‐Carbon Nanostructures for Trifunctional Electrocatalytic Applications

(2022) Hemam Rachna Devi et al.   Advanced Materials Interfaces

Transition metal (Fe, Ni, and Zn) doping-induced modulation of geometric and electronic structures to optimize the potential-determining step of MnCo2O4 for oxygen evolution reaction

(2022) Lili Song et al.   Science China-Materials

Strategic tailored design of electrocatalysts for environmental remediation based on density functional theory (DFT) and microkinetic modelling

(2022) Gabriel Antonio Cerrón-Calle et al.   Current Opinion in Electrochemistry

Transition metal decorated bismuthene for ammonia synthesis: a density functional theory study

(2022) Jing Wu et al.   CHINESE CHEMICAL LETTERS

Iridium Doped Pyrochlore Ruthenates for Efficient and Durable Electrocatalytic Oxygen Evolution in Acidic Media

(2022) Hai Liu et al.   Small

Quasi-solid-state Zn-air batteries with an atomically dispersed cobalt electrocatalyst and organohydrogel electrolyte

(2022) Qichen Wang et al.   Nature Communications

Dynamic Stability of Copper Single-Atom Catalysts under Working Conditions

(2022) Xiaowan Bai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

DFT study on the electrochemical synthesis of ammonia over Mo2C(121) with N-doping

(2022) Yuan Zhong et al.   Molecular Catalysis

Mo 2 P Monolayer as a Superior Electrocatalyst for Urea Synthesis from Nitrogen and Carbon Dioxide Fixation: A Computational Study

(2022) Dongxu Jiao et al.   Energy & Environmental Materials

Engineering the Coordination Environment of Single Cobalt Atoms for Efficient Oxygen Reduction and Hydrogen Evolution Reactions

(2021) Tao Sun et al.   ACS Catalysis

Efficient electrochemical reduction of CO to C2 products on the transition metal and boron co-doped black phosphorene

(2021) Lingyi Kong et al.   CHINESE CHEMICAL LETTERS

Single Iridium Atom Doped Ni2P Catalyst for Optimal Oxygen Evolution

(2021) Qi Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ambient ammonia production via electrocatalytic nitrite reduction catalyzed by a CoP nanoarray

(2021) Guilai Wen et al.   Nano Research

Designed Synthesis and Catalytic Mechanisms of Non‐Precious Metal Single‐Atom Catalysts for Oxygen Reduction Reaction

(2021) Miaomiao Tong et al.   Small Methods

Rational design of multifunctional electrocatalyst: An approach towards efficient overall water splitting and rechargeable flexible solid-state zinc–air battery

(2021) Shanmugam Ramakrishnan et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Three-dimensional Ni3Se4 flowers integrated with ultrathin carbon layer with strong electronic interactions for boosting oxygen reduction/evolution reactions

(2021) Rongyue Wang et al.   CHEMICAL ENGINEERING JOURNAL

Electronic properties of double-atom catalysts for electrocatalytic oxygen evolution reaction in alkaline solution: a DFT study

(2021) Chunhua Yang et al.   Nanoscale

Significant Change of Metal Cations in Geometric Sites by Magnetic‐Field Annealing FeCo 2 O 4 for Enhanced Oxygen Catalytic Activity

(2021) Zhengmei Zhang et al.   Small

Ultrahigh-Loading of Ir Single Atoms on NiO Matrix to Dramatically Enhance Oxygen Evolution Reaction

(2020) Qi Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Engineering Local and Global Structures of Single Co Atoms for a Superior Oxygen Reduction Reaction

(2020) Xiao Hai et al.   ACS Catalysis

Electric Field Effects in Oxygen Reduction Kinetics: Rationalizing pH Dependence at the Pt(111), Au(111), and Au(100) Electrodes

(2020) Sara R. Kelly et al.   Journal of Physical Chemistry C

N2-dopant of graphene with electrochemically switchable bifunctional ORR/OER catalysis for Zn-Air battery

(2020) Joonwon Lim et al.   Energy Storage Materials

Microenvironment modulation of single-atom catalysts and their roles in electrochemical energy conversion

(2020) Xuning Li et al.   Science Advances

Design of Local Atomic Environments in Single‐Atom Electrocatalysts for Renewable Energy Conversions

(2020) Tao Sun et al.   ADVANCED MATERIALS

Simultaneously Achieving High Activity and Selectivity towards Two-Electron O2 Electroreduction: the Power of Single-Atom Catalysts

(2019) Xiangyu Guo et al.   ACS Catalysis

Engineering Local Coordination Environments of Atomically Dispersed and Heteroatom‐Coordinated Single Metal Site Electrocatalysts for Clean Energy‐Conversion

(2019) Yuanzhi Zhu et al.   Advanced Energy Materials

Stability of High-Performance Pt-Based Catalysts for Oxygen Reduction Reactions

(2018) Rui Lin et al.   ADVANCED MATERIALS

Single Pt Atoms Confined into a Metal-Organic Framework for Efficient Photocatalysis

(2018) Xinzuo Fang et al.   ADVANCED MATERIALS

Computational screening of a single transition metal atom supported on the C2N monolayer for electrochemical ammonia synthesis

(2018) Zhongxu Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding the activity and selectivity of single atom catalysts for hydrogen and oxygen evolution via ab initial study

(2018) Guoping Gao et al.   Catalysis Science & Technology

A Co–N4 moiety embedded into graphene as an efficient single-atom-catalyst for NO electrochemical reduction: a computational study

(2018) Zhongxu Wang et al.   Journal of Materials Chemistry A

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

(2018) Longzhou Zhang et al.   Chem

Solvation effects on DFT predictions of ORR activity on metal surfaces

(2018) Qiang Zhang et al.   CATALYSIS TODAY

Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study

(2017) Jingxiang Zhao 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

Supported Cobalt Polyphthalocyanine for High-Performance Electrocatalytic CO 2 Reduction

(2017) Na Han et al.   Chem

Transition metal (Fe, Co, Ni, and Mn) oxides for oxygen reduction and evolution bifunctional catalysts in alkaline media

(2016) Hannah Osgood et al.   Nano Today

Ultrasmall and phase-pure W2C nanoparticles for efficient electrocatalytic and photoelectrochemical hydrogen evolution

(2016) Qiufang Gong et al.   Nature Communications

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

(2015) Yao Nie et al.   CHEMICAL SOCIETY REVIEWS

First Principles Study of Morphology, Doping Level, and Water Solvation Effects on the Catalytic Mechanism of Nitrogen-Doped Graphene in the Oxygen Reduction Reaction

(2014) Dohyun Kwak et al.   ChemCatChem

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

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

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

Opportunities and challenges for a sustainable energy future

(2012) Steven Chu et al.   NATURE

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Doping Monolayer Graphene with Single Atom Substitutions

(2011) Hongtao Wang et al.   NANO LETTERS