Theoretical insight on why N-vacancy promotes the selective CO2 reduction to ethanol on NiMn doped graphitic carbon nitride sheets

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

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

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

Effect of 3d-transition metals doped in ZnO monolayers on the CO2 electrochemical reduction to valuable products: first principles study

(2021) Pornsawan Sikam et al.   APPLIED SURFACE SCIENCE

Efficient electroreduction of CO2 by single-atom catalysts two-dimensional metal hexahydroxybenzene frameworks: A theoretical study

(2021) Guanru Xing et al.   APPLIED SURFACE SCIENCE

A review on electrochemical synthesized copper-based catalysts for electrochemical reduction of CO2 to C2+ products

(2021) Wangxiang Ye et al.   CHEMICAL ENGINEERING JOURNAL

Copper−iron dimer for selective C–C coupling in electrochemical CO2 reduction

(2021) Heping Xie et al.   ELECTROCHIMICA ACTA

Comprehensive Mechanism of CO2 Electroreduction toward Ethylene and Ethanol: The Solvent Effect from Explicit Water–Cu(100) Interface Models

(2021) Jirapat Santatiwongchai et al.   ACS Catalysis

C3 production from CO2 reduction by concerted *CO trimerization on a single-atom alloy catalyst

(2021) Ling Chen et al.   Journal of Materials Chemistry A

Support-based modulation strategies in single-atom catalysts for electrochemical CO2 reduction: graphene and conjugated macrocyclic complexes

(2021) Zhanzhao Fu et al.   Journal of Materials Chemistry A

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

High selective and efficient Fe2–N6 sites for CO2 electroreduction: A theoretical investigation

(2020) Yanan Meng et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

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

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

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

Electrochemical reduction of carbon dioxide on precise number of Fe atoms anchored graphdiyne

(2020) Tianwei He et al.   Journal of CO2 Utilization

Recent Developments on the Single Atom Supported at 2D Materials Beyond Graphene as Catalysts

(2020) Rui Gusmão et al.   ACS Catalysis

Selective C−C Coupling by Spatially Confined Dimeric Metal Centers

(2020) Yanyan Zhao et al.   iScience

Revealing the effect of N-content in Fe doped graphene on its catalytic performance for direct oxidation of methane to methanol

(2020) Thantip Roongcharoen et al.   APPLIED SURFACE SCIENCE

Highly Efficient Photo-/Electrocatalytic Reduction of Nitrogen into Ammonia by Dual-Metal Sites

(2020) Shiyan Wang et al.   ACS Central Science

Acid Stability and Demetalation of PGM-Free ORR Electrocatalyst Structures from Density Functional Theory: A Model for “Single-Atom Catalyst” Dissolution

(2020) Edward F. Holby et al.   ACS Catalysis

CO2 electroreduction by transition metal-embedded two-dimensional C3N: A theoretical study

(2020) Jing Zhang et al.   Journal of CO2 Utilization

Transition metal doped C3N monolayer as efficient electrocatalyst for carbon dioxide electroreduction: A computational study

(2020) Yanan Meng et al.   APPLIED SURFACE SCIENCE

Intrinsic property and catalytic performance of single and double metal atoms incorporated g-C3N4 for O2 activation: A DFT insight

(2020) Thantip Roongcharoen et al.   APPLIED SURFACE SCIENCE

CO2 reduction by single copper atom supported on g-C3N4 with asymmetrical active sites

(2020) Sijia Fu et al.   APPLIED SURFACE SCIENCE

Correlations between Density-Based Bond Orders and Orbital-Based Bond Energies for Chemical Bonding Analysis

(2019) Roderigh Y. Rohling et al.   Journal of Physical Chemistry C

Novel two-dimensional MOF as a promising single-atom electrocatalyst for CO2 reduction: A theoretical study

(2019) Qianyi Cui et al.   APPLIED SURFACE SCIENCE

Carbon dioxide capture and bioenergy production using biological system – A review

(2019) Shashi Kant Bhatia et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

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

(2019) Xiangyu Guo et al.   ACS Catalysis

Carbon nitride embedded with transition metals for selective electrocatalytic CO2 reduction

(2019) Chunmei Ding et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Development of Pdn/g-C3N4 adsorbent for Hg0 removal – DFT study of influences of the support and Pd cluster size

(2019) Shuai Liu et al.   FUEL

Synergy of a Metallic NiCo Dimer Anchored on a C2N–Graphene Matrix Promotes the Electrochemical CO2 Reduction Reaction

(2019) Qingliang Huang et al.   ACS Sustainable Chemistry & Engineering

Single Metal Atoms Anchored in Two-Dimensional Materials: Bifunctional Catalysts for Fuel Cell Applications

(2018) Seoin Back et al.   ChemCatChem

Coordinatively unsaturated nickel–nitrogen sites towards selective and high-rate CO2 electroreduction

(2018) Chengcheng Yan et al.   Energy & Environmental Science

Isolated Ni single atoms in graphene nanosheets for high-performance CO2 reduction

(2018) Kun Jiang et al.   Energy & Environmental Science

Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products

(2018) Alejandro J. Garza et al.   ACS Catalysis

Recent Advances in CO2 Reduction Electrocatalysis on Copper

(2018) David Raciti et al.   ACS Energy Letters

Room-Temperature Methane Conversion by Graphene-Confined Single Iron Atoms

(2018) Xiaoju Cui et al.   Chem

Low-dimensional catalysts for hydrogen evolution and CO2 reduction

(2018) Damien Voiry et al.   Nature Reviews Chemistry

Tuning nitrogen reduction reaction activity via controllable Fe magnetic moment: A computational study of single Fe atom supported on defective graphene

(2018) Xiangyu Guo et al.   ELECTROCHIMICA ACTA

Copper Dimer Supported on a C2N Layer as an Efficient Electrocatalyst for CO2 Reduction Reaction: A Computational Study

(2018) Jia Zhao et al.   Journal of Physical Chemistry C

Emerging Carbon-Based Heterogeneous Catalysts for Electrochemical Reduction of Carbon Dioxide into Value-Added Chemicals

(2018) Jingjie Wu et al.   ADVANCED MATERIALS

Mechanistic Insight into the [4 + 2] Diels–Alder Cycloaddition over First Row d-Block Cation-Exchanged Faujasites

(2018) Roderigh Y. Rohling et al.   ACS Catalysis

Graphitic Carbon Nitride for Electrochemical Energy Conversion and Storage

(2018) Wenhan Niu et al.   ACS Energy Letters

CO2 Electroreduction Performance of Phthalocyanine Sheet with Mn Dimer: A Theoretical Study

(2017) Haoming Shen et al.   Journal of Physical Chemistry C

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

Molecular Scaffolding Strategy with Synergistic Active Centers To Facilitate Electrocatalytic CO2 Reduction to Hydrocarbon/Alcohol

(2017) Yan Jiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrochemical Activation of CO2 through Atomic Ordering Transformations of AuCu Nanoparticles

(2017) Dohyung Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecule-Level g-C3N4 Coordinated Transition Metals as a New Class of Electrocatalysts for Oxygen Electrode Reactions

(2017) Yao Zheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrochemical CO2 Reduction over Compressively Strained CuAg Surface Alloys with Enhanced Multi-Carbon Oxygenate Selectivity

(2017) Ezra L. Clark 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

Single-atom catalysts for CO2 electroreduction with significant activity and selectivity improvements

(2017) Seoin Back et al.   Chemical Science

Graphitic carbon nitride supported single-atom catalysts for efficient oxygen evolution reaction

(2016) Xiyu Li et al.   CHEMICAL COMMUNICATIONS

Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model

(2016) Jason D. Goodpaster et al.   Journal of Physical Chemistry Letters

Conversion of Dinitrogen to Ammonia by FeN3-Embedded Graphene

(2016) Xiao-Fei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Single Atom (Pd/Pt) Supported on Graphitic Carbon Nitride as an Efficient Photocatalyst for Visible-Light Reduction of Carbon Dioxide

(2016) Guoping Gao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomistic Mechanisms Underlying Selectivities in C1 and C2 Products from Electrochemical Reduction of CO on Cu(111)

(2016) Hai Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogenation of CO2 to Methanol: Importance of Metal–Oxide and Metal–Carbide Interfaces in the Activation of CO2

(2015) José A. Rodriguez et al.   ACS Catalysis

Graphitic Carbon Nitride: Synthesis, Properties, and Applications in Catalysis

(2014) Junjiang Zhu et al.   ACS Applied Materials & Interfaces

A critical review of CO2 photoconversion: Catalysts and reactors

(2014) Kimfung Li et al.   CATALYSIS TODAY

A fantastic graphitic carbon nitride (g-C3N4) material: Electronic structure, photocatalytic and photoelectronic properties

(2014) Guoping Dong et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS

Carbon dioxide conversion into hydrocarbon fuels on defective graphene-supported Cu nanoparticles from first principles

(2014) Dong-Hee Lim et al.   Nanoscale

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

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

Theoretical Considerations on the Electroreduction of CO to C2Species on Cu(100) Electrodes

(2013) Federico Calle-Vallejo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Graphene-Like Carbon Nitride Nanosheets for Improved Photocatalytic Activities

(2012) Ping Niu et al.   ADVANCED FUNCTIONAL MATERIALS

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

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

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

Fundamental studies of methanol synthesis from CO2 hydrogenation on Cu(111), Cu clusters, and Cu/ZnO(0001̄)

(2010) Yixiong Yang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS