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

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

Synergistic Effects for Enhanced Catalysis in a Dual Single-Atom Catalyst

(2021) Junhong Fu et al.   ACS Catalysis

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

Electrocatalytic Reduction of N2 Using Metal-Doped Borophene

(2021) Lu Xu et al.   ACS Applied Materials & Interfaces

Theoretical insights into bimetallic atoms supported on PC6 as highly efficient electrocatalysts for N2 electroreduction to NH3

(2021) Qiuling Jiang et al.   APPLIED SURFACE SCIENCE

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

Theoretical Insights into Enhanced Electrocatalytic Activity of Oxygen Reduction Reactions on N/S-Codoped Graphene Quantum Dots

(2021) Qian Guo et al.   Journal of Physical Chemistry C

Phosphorus Induced Electron Localization of Single Iron Sites for Boosted CO2 Electroreduction Reaction

(2021) Xiaohui Sun et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational screening of bifunctional single atom electrocatalyst based on boron nitride nanoribbon for water splitting

(2021) Guohong Fan et al.   APPLIED CATALYSIS A-GENERAL

Quantum Mechanical Screening of 2D MBenes for the Electroreduction of CO2 to C1 Hydrocarbon Fuels

(2021) Yi Xiao et al.   Journal of Physical Chemistry Letters

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

Screening Highly Efficient Hetero-Diatomic Doped PC6 Electrocatalysts for Selective Nitrogen Reduction to Ammonia

(2021) Qiuling Jiang et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Nitrogen reduction reaction on single cluster catalysts of defective PC6-trimeric or tetrameric transition metal

(2021) Peiyuan Du et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Harnessing the interplay of Fe–Ni atom pairs embedded in nitrogen-doped carbon for bifunctional oxygen electrocatalysis

(2020) Xiaofeng Zhu et al.   Nano Energy

Enhancing CO 2 Electroreduction to Methane with a Cobalt Phthalocyanine and Zinc–Nitrogen–Carbon Tandem Catalyst

(2020) Long Lin et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Two-Dimensional PC6 with Direct Band Gap and Anisotropic Carrier Mobility

(2019) Tong Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Single-Metal Atom Anchored on Boron Monolayer (β12) as an Electrocatalyst for Nitrogen Reduction into Ammonia at Ambient Conditions: A First-Principles Study

(2019) Hao-Ran Zhu et al.   Journal of Physical Chemistry C

Electrochemical CO 2 Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design

(2019) Md Golam Kibria et al.   ADVANCED MATERIALS

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

(2019) Stephanie Nitopi et al.   CHEMICAL REVIEWS

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

Theoretical Insights into Heterogeneous (Photo)electrochemical CO2 Reduction

(2018) Shenzhen Xu et al.   CHEMICAL REVIEWS

Catalysis with Two-Dimensional Materials Confining Single Atoms: Concept, Design, and Applications

(2018) Yong Wang et al.   CHEMICAL REVIEWS

Cooperative Spin Transition of Monodispersed FeN3 Sites within Graphene Induced by CO Adsorption

(2018) Qin-Kun Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

DFT Study of the Oxygen Reduction Reaction on Carbon-Coated Iron and Iron Carbide

(2018) Mateusz Reda et al.   ACS Catalysis

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

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

Design of N-Coordinated Dual-Metal Sites: A Stable and Active Pt-Free Catalyst for Acidic Oxygen Reduction Reaction

(2017) Jing Wang 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

Recent Advances in Inorganic Heterogeneous Electrocatalysts for Reduction of Carbon Dioxide

(2016) Dong Dong Zhu et al.   ADVANCED MATERIALS

How Doped MoS2 Breaks Transition-Metal Scaling Relations for CO2 Electrochemical Reduction

(2016) Xin Hong et al.   ACS Catalysis

An improved d-band model of the catalytic activity of magnetic transition metal surfaces

(2016) Satadeep Bhattacharjee et al.   Scientific Reports

Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0

(2015) Tao Cheng et al.   Journal of Physical Chemistry Letters

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

(2015) Federico Calle-Vallejo et al.   Nature Chemistry

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

(2015) Yawei Li et al.   ACS Catalysis

Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO2Reduction

(2014) Karen Chan et al.   ChemCatChem

Heteroatom-doped graphene materials: syntheses, properties and applications

(2014) Xuewan Wang et al.   CHEMICAL SOCIETY REVIEWS

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

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

Selectivity of CO2Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps

(2013) Xiaowa Nie et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Prospects of CO2 Utilization via Direct Heterogeneous Electrochemical Reduction

(2010) Devin T. Whipple et al.   Journal of Physical Chemistry Letters

Towards the computational design of solid catalysts

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