Single transition metal atoms on nitrogen-doped carbon for CO2 electrocatalytic reduction: CO production or further CO reduction?

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

(2020) Qun He et al.   ADVANCED FUNCTIONAL MATERIALS

A semiempirical method to detect and correct DFT-based gas-phase errors and its application in electrocatalysis

(2020) Laura Granda-Marulanda et al.   ACS Catalysis

Affordable Estimation of Solvation Contributions to the Adsorption Energies of Oxygenates on Metal Nanoparticles

(2019) Federico Calle-Vallejo 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

Is Thermodynamics a Good Descriptor for the Activity? Re-Investigation of Sabatier’s Principle by the Free Energy Diagram in Electrocatalysis

(2019) Kai S. Exner   ACS Catalysis

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

Shift of the Optimum Binding Energy at Higher Rates of Catalysis

(2019) Hideshi Ooka et al.   Journal of Physical Chemistry Letters

Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors

(2019) Zhi-Jian Zhao et al.   Nature Reviews Materials

Catalysis of a Single Transition Metal Site for Water Oxidation: From Mononuclear Molecules to Single Atoms

(2019) Huayang Zhang et al.   ADVANCED MATERIALS

Single-Atom Catalysts: Atomically Dispersed Transition Metals on Carbon Nanotubes with Ultrahigh Loading for Selective Electrochemical Carbon Dioxide Reduction (Adv. Mater. 13/2018)

(2018) Yi Cheng et al.   ADVANCED MATERIALS

Surface Immobilization of Transition Metal Ions on Nitrogen-Doped Graphene Realizing High-Efficient and Selective CO2 Reduction

(2018) Wentuan Bi et al.   ADVANCED MATERIALS

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

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

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

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

Selective CO2 Reduction to CO in Water using Earth-Abundant Metal and Nitrogen-Doped Carbon Electrocatalysts

(2018) Xin-Ming Hu et al.   ACS Catalysis

Electrochemical CO2 Reduction with Atomic Iron-Dispersed on Nitrogen-Doped Graphene

(2018) Chenhao Zhang et al.   Advanced Energy Materials

Solvation effects on DFT predictions of ORR activity on metal surfaces

(2018) Qiang Zhang et al.   CATALYSIS TODAY

Facile synthesis of single-nickel-atomic dispersed N-doped carbon framework for efficient electrochemical CO2 reduction

(2018) Peilong Lu et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Ionic Exchange of Metal–Organic Frameworks to Access Single Nickel Sites for Efficient Electroreduction of CO2

(2017) Changming Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2017) Xiaogang Li 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

Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods

(2017) Corinne M. Gray et al.   MOLECULAR SIMULATION

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

(2017) Seoin Back et al.   Chemical Science

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

(2017) Wen Ju et al.   Nature Communications

Transition-Metal Single Atoms in a Graphene Shell as Active Centers for Highly Efficient Artificial Photosynthesis

(2017) Kun Jiang et al.   Chem

Fundamentals and Challenges of Electrochemical CO 2 Reduction Using Two-Dimensional Materials

(2017) Zhenyu Sun et al.   Chem

Recent Advances in Inorganic Heterogeneous Electrocatalysts for Reduction of Carbon Dioxide

(2016) Dong Dong Zhu et al.   ADVANCED MATERIALS

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

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

Establishing and Understanding Adsorption–Energy Scaling Relations with Negative Slopes

(2016) Hai-Yan Su et al.   Journal of Physical Chemistry Letters

Curvature-Dependent Selectivity of CO2 Electrocatalytic Reduction on Cobalt Porphyrin Nanotubes

(2016) Guizhi Zhu et al.   ACS Catalysis

Electrochemical CO 2 reduction: Electrocatalyst, reaction mechanism, and process engineering

(2016) Qi Lu et al.   Nano Energy

Metal-Doped Nitrogenated Carbon as an Efficient Catalyst for Direct CO2Electroreduction to CO and Hydrocarbons

(2015) Ana Sofia Varela et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Power of Single-Atom Catalysis

(2015) Suxia Liang et al.   ChemCatChem

The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations

(2015) Joseph H. Montoya et al.   ChemSusChem

Selective Electrochemical Generation of Hydrogen Peroxide from Water Oxidation

(2015) Venkatasubramanian Viswanathan et al.   Journal of Physical Chemistry Letters

Catalysts and Reaction Pathways for the Electrochemical Reduction of Carbon Dioxide

(2015) Ruud Kortlever et al.   Journal of Physical Chemistry Letters

Mesostructure-Induced Selectivity in CO2 Reduction Catalysis

(2015) Anthony Shoji Hall et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Transition-metal doped edge sites in vertically aligned MoS2 catalysts for enhanced hydrogen evolution

(2015) Haotian Wang et al.   Nano Research

Electrodeposited Zn Dendrites with Enhanced CO Selectivity for Electrocatalytic CO2 Reduction

(2015) Jonathan Rosen et al.   ACS Catalysis

Selective Heterogeneous CO2 Electroreduction to Methanol

(2015) Seoin Back et al.   ACS Catalysis

Controlling Selectivity in the Chlorine Evolution Reaction over RuO2-Based Catalysts

(2014) Kai S. Exner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Density functional theory study on the interaction of CO with the Fe3O4(001) surface

(2014) Pengyan Xue et al.   APPLIED SURFACE SCIENCE

Nanostructured Metallic Electrocatalysts for Carbon Dioxide Reduction

(2014) Qi Lu et al.   ChemCatChem

Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory

(2014) Xiaowa Nie et al.   JOURNAL OF CATALYSIS

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Manipulating the Hydrocarbon Selectivity of Copper Nanoparticles in CO2Electroreduction by Process Conditions

(2014) Recep Kas et al.   ChemElectroChem

Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis

(2013) Xiao-Feng Yang et al.   ACCOUNTS OF CHEMICAL RESEARCH

A review on the electrochemical reduction of CO2 in fuel cells, metal electrodes and molecular catalysts

(2013) Rern Jern Lim et al.   CATALYSIS TODAY

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Atomic Bonding between Metal and Graphene

(2013) Hongtao Wang et al.   Journal of Physical Chemistry C

Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene

(2013) Vladimir Tripkovic et al.   Journal of Physical Chemistry C

Monodisperse Au Nanoparticles for Selective Electrocatalytic Reduction of CO2 to CO

(2013) Wenlei Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Analysis of electrocatalytic reaction schemes: distinction between rate-determining and potential-determining steps

(2012) Marc T. M. Koper   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

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

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

Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis

(2009) Rutger A. van Santen et al.   CHEMICAL REVIEWS

Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism

(2009) A. V. Krasheninnikov et al.   PHYSICAL REVIEW LETTERS

Electrochemical Processing of Carbon Dioxide

(2008) Colin Oloman et al.   ChemSusChem