Coordination environment engineering of transition metal doped phthalocyanine single-atom catalysts for carbon dioxide reduction reaction: A DFT study

Modulating the Asymmetric Atomic Interface of Copper Single Atoms for Efficient CO2 Electroreduction

(2023) Pengyu Song et al.   ACS Nano

Synergistic effect and high performance of transition metal-anchored boron-doped graphyne electrocatalyst applied in the electroreduction of CO2 to C1 products: A DFT study

(2023) Fang Xu et al.   APPLIED SURFACE SCIENCE

Coordination Environment Engineering to Boost Electrocatalytic CO2 Reduction Performance by Introducing Boron into Single-Fe-Atomic Catalyst

(2022) Shuai Liu et al.   CHEMICAL ENGINEERING JOURNAL

Altering Ligand Fields in Single-Atom Sites through Second-Shell Anion Modulation Boosts the Oxygen Reduction Reaction

(2022) Jiayi Qin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tuning precise numbers of supported nickel clusters on graphdiyne for efficient CO2 electroreduction toward various multi-carbon products

(2022) Meiqi Yang et al.   Journal of Energy Chemistry

Mesopore–rich Fe–N–C catalyst with FeN 4 –O–NC Single Atom Sites Delivers Remarkable Oxygen Reduction Reaction Performance in Alkaline Media

(2022) Lishan Peng et al.   ADVANCED MATERIALS

Coordination-tuned Fe single-atom catalyst for efficient CO2 electroreduction: The power of B atom

(2022) Manman Ren et al.   CHEMICAL ENGINEERING JOURNAL

Density functional theory study of nitrogen-doped black phosphorene doped with monatomic transition metals as high performance electrocatalysts for N2 reduction reaction

(2022) Xin Liu et al.   NANOTECHNOLOGY

Structure-Performance Descriptors and the Role of the Axial Oxygen Atom on M–N4–C Single-Atom Catalysts for Electrochemical CO2 Reduction

(2022) Jing Wang et al.   ACS Catalysis

Theoretical investigation on electrocatalytic reduction of CO2 to methanol and methane by bimetallic atoms TM1/TM2-N@Gra (TM = Fe, Co, Ni, Cu)

(2022) Xiaofei Wei et al.   APPLIED SURFACE SCIENCE

Theoretical study of transition metal doped α-borophene nanosheet as promising electrocatalyst for electrochemical reduction of N2

(2022) Chenyin Li et al.   Computational and Theoretical Chemistry

Metal-Decorated Phthalocyanine Monolayer as a Potential Gas Sensing Material for Phosgene: A First-Principles Study

(2022) Chen Wang et al.   ACS Omega

High-throughput screening of dual-atom doped PC6 electrocatalysts for efficient CO2 electrochemical reduction to CH4 by breaking scaling relations

(2022) Chenyin Li et al.   ELECTROCHIMICA ACTA

Transition metal atoms anchored on nitrogen-doped α-arsenene as efficient electrocatalysts for nitrogen electroreduction reaction

(2022) Xin Liu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Metal Embedded Phthalocyanine Monolayers as Promising Materials for Toxic Formaldehyde Gas Detection: Insights from DFT Calculations

(2022) Rou Xue et al.   Metals

Two-dimensional FePc and MnPc monolayers as promising materials for SF6 decomposition gases detection: Insights from DFT calculations

(2022) Zhifeng Nie et al.   APPLIED SURFACE SCIENCE

Heterogeneous electrocatalytic reduction of carbon dioxide with transition metal complexes

(2021) Ariel Friedman et al.   JOURNAL OF CATALYSIS

Density functional theory study of the sulfur/oxygen doped CoN4-graphene electrocatalyst for oxygen reduction reaction

(2021) Xin Chen et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

High-Throughput Screening of Nitrogen-Coordinated Bimetal Catalysts for Multielectron Reduction of CO2 to CH4 with High Selectivity and Low Limiting Potential

(2021) Shuo Wang et al.   Journal of Physical Chemistry C

Polymer-metal complexes as emerging catalysts for electrochemical reduction of carbon dioxide

(2021) Daniele Sassone et al.   JOURNAL OF APPLIED ELECTROCHEMISTRY

Cu acting as Fe activity promoter in dual-atom Cu/Fe-NC catalyst in CO2RR to C1 products

(2021) Xiaofei Wei et al.   APPLIED SURFACE SCIENCE

Efficient electrochemical CO2 reduction on C2N monolayer supported transition metals trimer catalysts: A DFT study

(2021) Wenying Zha et al.   APPLIED SURFACE SCIENCE

Central metal and ligand effects on oxygen electrocatalysis over 3d transition metal single-atom catalysts: A theoretical investigation

(2021) Jinlong Liu et al.   CHEMICAL ENGINEERING JOURNAL

Synergistic ultra-high activity of double B doped graphyne for electrocatalytic nitrogen reduction

(2021) Baotao Kang et al.   CHEMICAL ENGINEERING JOURNAL

Improving the Activity of Electrocatalysts toward the Hydrogen Evolution Reaction, the Oxygen Evolution Reaction, and the Oxygen Reduction Reaction via Modification of Metal and Ligand of Conductive Two-Dimensional Metal–Organic Frameworks

(2021) Yanan Zhou et al.   Journal of Physical Chemistry Letters

Graphdiyne-supported single-cluster electrocatalysts for highly efficient carbon dioxide reduction reaction

(2021) Pingji Ge et al.   Nanoscale

Construction of single-atom copper sites with low coordination number for efficient CO2 electroreduction to CH4

(2021) Shaomin Wei et al.   Journal of Materials Chemistry A

Control over Electrochemical CO 2 Reduction Selectivity by Coordination Engineering of Tin Single‐Atom Catalysts

(2021) Jiangyi Guo et al.   Advanced Science

Accelerating CO 2 Electroreduction to CO Over Pd Single‐Atom Catalyst

(2020) Qun He et al.   ADVANCED FUNCTIONAL MATERIALS

Graphdiyne-Supported Single Iron Atom: A Promising Electrocatalyst for Carbon Dioxide Electroreduction into Methane and Ethanol

(2020) Xin Liu et al.   Journal of Physical Chemistry C

Boosting CO2 Electroreduction to CH4 via Tuning Neighboring Single Copper Sites

(2020) Anxiang Guan et al.   ACS Energy Letters

Design of a Graphene Nitrene Two-Dimensional Catalyst Heterostructure Providing a Well-Defined Site Accommodating One to Three Metals, with Application to CO2 Reduction Electrocatalysis for the Two-Metal Case

(2020) Shiqian Chen et al.   Journal of Physical Chemistry Letters

Descriptor-Based Design Principle for Two-Dimensional Single-Atom Catalysts: Carbon Dioxide Electroreduction

(2020) Hao Yuan et al.   Journal of Physical Chemistry Letters

Role of active sites in N-coordinated Fe-Co dual-metal doped graphene for oxygen reduction and evolution reactions: A theoretical insight

(2020) Riming Hu et al.   APPLIED SURFACE SCIENCE

Ammonia Synthesis Using Single-Atom Catalysts Based on Two-Dimensional Organometallic Metal Phthalocyanine Monolayers under Ambient Conditions

(2020) Chun-Xiang Huang et al.   ACS Applied Materials & Interfaces

Theoretical insight into two-dimensional M-Pc monolayer as an excellent material for formaldehyde and phosgene sensing

(2020) Huihui Xiong et al.   APPLIED SURFACE SCIENCE

Welding Metallophthalocyanines into Bimetallic Molecular Meshes for Ultra-Sensitive, Low-Power Chemiresistive Detection of Gases

(2019) Zheng Meng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Impact of Interfacial Electron Transfer on Electrochemical CO2 Reduction on Graphitic Carbon Nitride/Doped Graphene

(2019) Xing Zhi et al.   Small

Rhodium and Nitrogen Codoped Graphene as a Bifunctional Electrocatalyst for the Oxygen Reduction Reaction and CO2 Reduction Reaction: Mechanism Insights

(2019) Yanan Meng et al.   Journal of Physical Chemistry C

Layered Confinement Reaction: Atomic‐level Dispersed Fe‐N4 Active Site Archoring Ultrathin Nitrogen Doped Carbon Nanosheets for CO2 Electroreduction

(2019) Jinqin Tuo et al.   ChemSusChem

First principle study of feasibility of dinitrogen reduction to ammonia on two-dimensional transition metal phthalocyanine monolayer

(2019) Shiqiang Liu et al.   APPLIED SURFACE SCIENCE

Electrochemical CO2 Reduction Reaction on M@Cu(211) Bimetallic Single-Atom Surface Alloys: Mechanism, Kinetics, and Catalyst Screening

(2019) Yonghao Feng et al.   ACS Sustainable Chemistry & Engineering

Regulation of Coordination Number over Single Co Sites: Triggering the Efficient Electroreduction of CO2

(2018) Xiaoqian Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2018) Xilin Zhang et al.   CARBON

Design of Single-Atom Co–N5 Catalytic Site: A Robust Electrocatalyst for CO2 Reduction with Nearly 100% CO Selectivity and Remarkable Stability

(2018) Yuan Pan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

C2N-graphene supported single-atom catalysts for CO2 electrochemical reduction reaction: mechanistic insight and catalyst screening

(2018) Xudong Cui et al.   Nanoscale

A novel two-dimensional nickel phthalocyanine-based metal–organic framework for highly efficient water oxidation catalysis

(2018) Hongxing Jia et al.   Journal of Materials Chemistry A

Efficient Selective Electroreduction of CO2 by Single Atom Catalyst TM-Pc Monolayers

(2018) Jinhang Liu et al.   ACS Sustainable Chemistry & Engineering

Regulating the coordination environment of Co single atoms for achieving efficient electrocatalytic activity in CO2 reduction

(2018) Zhigang Geng et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Exclusive Ni–N4 Sites Realize Near-Unity CO Selectivity for Electrochemical CO2 Reduction

(2017) Xiaogang Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The path towards sustainable energy

(2017) Steven Chu et al.   NATURE MATERIALS

The irreversible momentum of clean energy

(2017) Barack Obama   SCIENCE

Understanding activity and selectivity of metal-nitrogen-doped carbon catalysts for electrochemical reduction of CO2

(2017) Wen Ju et al.   Nature Communications

TiC- and TiN-Supported Single-Atom Catalysts for Dramatic Improvements in CO2 Electrochemical Reduction to CH4

(2017) Seoin Back et al.   ACS Energy Letters

Supported Cobalt Polyphthalocyanine for High-Performance Electrocatalytic CO 2 Reduction

(2017) Na Han et al.   Chem

Platinum single-atom and cluster catalysis of the hydrogen evolution reaction

(2016) Niancai Cheng et al.   Nature Communications

Iron-tetracyanobenzene complex derived non-precious catalyst for oxygen reduction reaction

(2015) Ja-Yeon Choi et al.   ELECTROCHIMICA ACTA

Two-dimensional iron-phthalocyanine (Fe-Pc) monolayer as a promising single-atom-catalyst for oxygen reduction reaction: a computational study

(2015) Yu Wang et al.   Nanoscale

CO2 Electroreduction Performance of Transition Metal Dimers Supported on Graphene: A Theoretical Study

(2015) Yawei Li et al.   ACS Catalysis

Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces

(2014) Chuan Shi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Synthesis and structure of high-quality films of copper polyphthalocyanine – 2D conductive polymer

(2013) Darya M. Sedlovets et al.   MATERIALS RESEARCH BULLETIN

Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts

(2012) Andrew A. Peterson et al.   Journal of Physical Chemistry Letters

Poly (zinc phthalocyanine) Nanoribbons and Their Application in the High-Sensitive Detection of Lead Ions

(2012) Juan Deng et al.   MACROMOLECULAR CHEMISTRY AND PHYSICS

Anthropogenic Chemical Carbon Cycle for a Sustainable Future

(2011) George A. Olah et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2011) Botao Qiao et al.   Nature Chemistry

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

(2010) Andrew A. Peterson et al.   Energy & Environmental 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

Single Layer of Polymeric Fe-Phthalocyanine: An Organometallic Sheet on Metal and Thin Insulating Film

(2010) Mathieu Abel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY