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

Selective bimetallic sites supported on graphene as a promising catalyst for CO2 Reduction: A first-principles study

(2022) Run Zhang et al.   APPLIED SURFACE SCIENCE

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

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

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

Carbon and Oxygen Coordinating Atoms Adjust Transition Metal Single-Atom Catalysts Based On Boron Nitride Monolayers for Highly Efficient CO2 Electroreduction

(2021) Wenjie Wang et al.   ACS Applied Materials & Interfaces

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

Rational Design of Main Group Metal-Embedded Nitrogen-Doped Carbon Materials as Frustrated Lewis Pair Catalysts for CO2 Hydrogenation to Formic Acid

(2021) Yue Zhang et al.   ACS Applied Materials & Interfaces

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

Activating γ-graphyne nanoribbons as bifunctional electrocatalysts toward oxygen reduction and hydrogen evolution reactions by edge termination and nitrogen doping

(2021) Yipin Lv et al.   CHEMICAL ENGINEERING JOURNAL

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

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

(2021) Pingji Ge et al.   Nanoscale

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

Nitrogen Doped γ‐Graphyne: A Novel Anode for High‐Capacity Rechargeable Alkali‐Ion Batteries

(2020) Chaofan Yang et al.   Small

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

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

Theoretical investigation of CO2 electroreduction on N (B)-doped graphdiyne mononlayer supported single copper atom

(2020) Zhen Feng et al.   APPLIED SURFACE SCIENCE

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

(2019) Xing Zhi et al.   Small

Graphyne doped with transition-metal single atoms as effective bifunctional electrocatalysts for water splitting

(2019) Xiaoping Gao et al.   APPLIED SURFACE SCIENCE

C568: A new two-dimensional sp2-sp3 hybridized allotrope of carbon

(2019) Babu Ram et al.   CARBON

Electrochemical CO 2 Reduction to C 1 Products on Single Nickel/Cobalt/Iron‐Doped Graphitic Carbon Nitride: A DFT Study

(2019) Chen Guo et al.   ChemSusChem

Doping sp-hybridized B atoms in graphyne supported single cobalt atoms for hydrogen evolution electrocatalysis

(2019) Xiaoping Gao et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

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

Graphyne and Its Family: Recent Theoretical Advances

(2018) Jun Kang et al.   ACS Applied Materials & Interfaces

Synthesis of γ-graphyne by mechanochemistry and its electronic structure

(2018) Qiaodan Li et al.   CARBON

Introduction of carbon–boron atomic groups as an efficient strategy to boost formic acid production toward CO2 electrochemical reduction

(2018) Yun Cao et al.   CHEMICAL COMMUNICATIONS

First-Principles Study on the Single Ir Atom Embedded Graphdiyne: An Efficient Catalyst for CO Oxidation

(2018) Guoliang Xu et al.   Journal of Physical Chemistry C

DFT study of the effect of BN pair doping on the electronic and optical properties of graphyne nanosheets

(2017) Jiangni Yun et al.   JOURNAL OF MATERIALS SCIENCE

Atomically dispersed Pd catalysts in graphyne nanopore: formation and reactivity

(2017) Yongbing Gu et al.   NANOTECHNOLOGY

Importance of doping site of B, N, and O in tuning electronic structure of graphynes

(2016) Baotao Kang et al.   CARBON

First-principles study of structural, elastic and electronic properties of α-, β- and γ-graphyne

(2016) Antonio Ruiz Puigdollers et al.   CARBON

Comparison of global warming potential between conventionally produced and CO2-based natural gas used in transport versus chemical production

(2016) Wieland Hoppe et al.   JOURNAL OF CLEANER PRODUCTION

Barriers of Electrochemical CO2 Reduction on Transition Metals

(2016) Chuan Shi et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

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

(2016) Niancai Cheng et al.   Nature Communications

Recent Advances in Breaking Scaling Relations for Effective Electrochemical Conversion of CO2

(2016) Yawei Li et al.   Advanced Energy Materials

Heteroatom doped graphdiyne as efficient metal-free electrocatalyst for oxygen reduction reaction in alkaline medium

(2016) Shuangshuang Zhang et al.   Journal of Materials Chemistry A

Graphyne as a promising substrate for the noble-metal single-atom catalysts

(2015) D.W. Ma et al.   CARBON

Efficient Photocatalysts for CO2 Reduction

(2015) Go Sahara et al.   INORGANIC CHEMISTRY

Global warming footprint of the electrochemical reduction of carbon dioxide to formate

(2015) A. Dominguez-Ramos et al.   JOURNAL OF CLEANER PRODUCTION

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

(2015) Yawei Li et al.   ACS Catalysis

Electrochemical CO2Reduction: Recent Advances and Current Trends

(2014) John-Paul Jones et al.   ISRAEL JOURNAL OF CHEMISTRY

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

A first principle study of pristine and BN-doped graphyne family

(2014) Ngangbam Bedamani Singh et al.   STRUCTURAL CHEMISTRY

A comparative study of the reversible hydrogen storage behavior in several metal decorated graphyne

(2013) Yanhua Guo et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Transition Metal Decorated Graphyne: An Efficient Catalyst for Oxygen Reduction Reaction

(2013) K. Srinivasu et al.   Journal of Physical Chemistry C

The positive influence of boron-doped graphyne on surface enhanced Raman scattering with pyridine as the probe molecule and oxygen reduction reaction in fuel cells

(2013) Xiang-kai Kong et al.   RSC Advances

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

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

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

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

(2011) Botao Qiao et al.   Nature Chemistry

Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces

(2011) William J. Durand et al.   SURFACE SCIENCE

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

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

Towards the computational design of solid catalysts

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