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

Heterogeneous electrocatalytic reduction of carbon dioxide with transition metal complexes

(2021) Ariel Friedman et al.   JOURNAL OF CATALYSIS

Discovering Effective Descriptors for CO2 Electroreduction to Predict the Catalysts with Different Selectivity

(2021) Shan-Ping Liu et al.   Journal of Physical Chemistry C

Dual-atom active sites embedded in two-dimensional C2N for efficient CO2 electroreduction: A computational study

(2021) Haimei Liu et al.   Journal of Energy Chemistry

Structure Sensitivity in Single-Atom Catalysis toward CO2 Electroreduction

(2021) Dunfeng Gao et al.   ACS Energy Letters

Self-assembly of anthraquinone covalent organic frameworks as 1D superstructures for highly efficient CO2 electroreduction to CH4

(2021) Ming Liu et al.   Science Bulletin

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

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

One Decade of Computational Studies on Single-Atom Alloys: Is In Silico Design within Reach?

(2021) Romain Réocreux et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

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

(2021) Zhao Li et al.   CHEMICAL ENGINEERING JOURNAL

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

(2021) Vei Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2020) Qun He et al.   ADVANCED FUNCTIONAL MATERIALS

Bond Electronegativity as Hydrogen Evolution Reaction Catalyst Descriptor for Transition Metal (TM = Mo, W) Dichalcogenides

(2020) Nian Ran et al.   CHEMISTRY OF MATERIALS

Tackling the Activity and Selectivity Challenges of Electrocatalysts towards Nitrogen Reduction Reaction via Atomically Dispersed Bi-Atom Catalysts

(2020) Xiangyu Guo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Boosting CO2 Electroreduction to CH4 via Tuning Neighboring Single Copper Sites

(2020) Anxiang Guan et al.   ACS Energy Letters

Computational Screening of Transition Metal–Phthalocyanines for the Electrochemical Reduction of Carbon Dioxide

(2020) Gurpreet Kour et al.   Journal of Physical Chemistry C

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

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

Highly Selective Carbon Dioxide Electroreduction on Structure-Evolved Copper Perovskite Oxide toward Methane Production

(2020) Shenghua Chen et al.   ACS Catalysis

Heterogeneous Single‐Atom Catalysts for Electrochemical CO 2 Reduction Reaction

(2020) Minhan Li et al.   ADVANCED MATERIALS

Hierarchically micro- and meso-porous Fe-N4O-doped carbon as robust electrocatalyst for CO2 reduction

(2020) Xiaoshan Wang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Atom-Pair Catalysts Supported by N-Doped Graphene for the Nitrogen Reduction Reaction: d-Band Center-Based Descriptor

(2020) Ting Deng et al.   Journal of Physical Chemistry Letters

Stable and Efficient Single-Atom Zn Catalyst for CO2 Reduction to CH4

(2020) Lili Han et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrocatalysis of Single-Atom Sites: Impacts of Atomic Coordination

(2020) Bingzhang Lu et al.   ACS Catalysis

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

Dynamic Activation of Adsorped Intermediates via Axial Traction for the Promoted Electrochemical CO2 Reduction

(2020) Xinyue Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

NiSn Atomic Pair on Integrated Electrode for Synergistic Electrocatalytic CO2 Reduction

(2020) Wenfu Xie et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Promoting CO2 methanation via ligand-stabilized metal oxide clusters as hydrogen-donating motifs

(2020) Yuhang Li et al.   Nature Communications

Rational Design of Graphene-Supported Single Atom Catalysts for Hydrogen Evolution Reaction

(2019) Md Delowar Hossain et al.   Advanced Energy Materials

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

Understanding the Roadmap for Electrochemical Reduction of CO2 to Multi-Carbon Oxygenates and Hydrocarbons on Copper-Based Catalysts

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

Strain Engineering Electrocatalysts for Selective CO2 Reduction

(2019) Ryan P. Jansonius et al.   ACS Energy Letters

Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte

(2019) Stephanie Nitopi et al.   CHEMICAL REVIEWS

pH Effects on Hydrogen Evolution and Oxidation over Pt(111): Insights from First-Principles

(2019) Philomena Schlexer Lamoureux et al.   ACS Catalysis

Catalytic Mechanisms and Design Principles for Single‐Atom Catalysts in Highly Efficient CO 2 Conversion

(2019) Lele Gong et al.   Advanced Energy Materials

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

(2018) Xudong Cui et al.   Nanoscale

Stepped surface-rich copper fiber felt as an efficient electrocatalyst for the CO2RR to formate

(2018) Sibo Shen et al.   Journal of Materials Chemistry A

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

Electrocatalytic Activity and Design Principles of Heteroatom-Doped Graphene Catalysts for Oxygen-Reduction Reaction

(2017) Feng Li et al.   Journal of Physical Chemistry C

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

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

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

(2017) Wen Ju et al.   Nature Communications

Carbon Solving Carbon's Problems: Recent Progress of Nanostructured Carbon-Based Catalysts for the Electrochemical Reduction of CO2

(2017) Anthony Vasileff et al.   Advanced Energy Materials

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

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

Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons

(2016) Mu-Jeng Cheng et al.   ACS Catalysis

Design Principles for Dual-Element-Doped Carbon Nanomaterials as Efficient Bifunctional Catalysts for Oxygen Reduction and Evolution Reactions

(2016) Zhenghang Zhao et al.   ACS Catalysis

Tuning the Catalytic Activity and Selectivity of Cu for CO2 Electroreduction in the Presence of Halides

(2016) Ana Sofia Varela et al.   ACS Catalysis

Electric Field Effects in Electrochemical CO2 Reduction

(2016) Leanne D. Chen et al.   ACS Catalysis

Activity origin and catalyst design principles for electrocatalytic hydrogen evolution on heteroatom-doped graphene

(2016) Yan Jiao et al.   Nature Energy

Design Principles for Heteroatom-Doped Carbon Nanomaterials as Highly Efficient Catalysts for Fuel Cells and Metal-Air Batteries

(2015) Zhenghang Zhao et al.   ADVANCED MATERIALS

Toward the rational design of non-precious transition metal oxides for oxygen electrocatalysis

(2015) Wesley T. Hong et al.   Energy & Environmental Science

Rethinking biological activation of methane and conversion to liquid fuels

(2014) Chad A Haynes et al.   Nature Chemical Biology

A review of catalysts for the electroreduction of carbon dioxide to produce low-carbon fuels

(2013) Jinli Qiao et al.   CHEMICAL SOCIETY REVIEWS

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

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

CO2 Reduction at Low Overpotential on Cu Electrodes Resulting from the Reduction of Thick Cu2O Films

(2012) Christina W. Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Coal to gas: the influence of methane leakage

(2011) Tom M. L. Wigley   CLIMATIC CHANGE

Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries

(2011) Jin Suntivich et al.   Nature Chemistry

Predictive Structure–Reactivity Models for Rapid Screening of Pt-Based Multimetallic Electrocatalysts for the Oxygen Reduction Reaction

(2011) Hongliang Xin et al.   ACS Catalysis

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

Sustainable hydrocarbon fuels by recycling CO 2 and H 2 O with renewable or nuclear energy

(2010) Christopher Graves et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction

(2009) Jeff Greeley et al.   Journal of Physical Chemistry C

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Carbon Capture and Storage: How Green Can Black Be?

(2009) R. S. Haszeldine   SCIENCE