From electricity to fuels: Descriptors for C1 selectivity in electrochemical CO2 reduction

Substantial improvement of electrocatalytic predictions by systematic assessment of solvent effects on adsorption energies

(2020) Alejandra Rendón-Calle et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Porous metal-porphyrin triazine-based frameworks for efficient CO2 electroreduction

(2020) Shaohua Feng et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Influence of Atomic Surface Structure on the Activity of Ag for the Electrochemical Reduction of CO2 to CO

(2019) Ezra L. Clark et al.   ACS Catalysis

Effectively Increased Efficiency for Electroreduction of Carbon Monoxide Using Supported Polycrystalline Copper Powder Electrocatalysts

(2019) Jing Li et al.   ACS Catalysis

Free Standing Nanoporous Palladium Alloys as CO Poisoning Tolerant Electrocatalysts for the Electrochemical Reduction of CO2 to Formate

(2019) Swarnendu Chatterjee et al.   ACS Catalysis

Catalysis-Hub.org, an open electronic structure database for surface reactions

(2019) Kirsten T. Winther et al.   Scientific Data

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

(2019) Stephanie Nitopi et al.   CHEMICAL REVIEWS

Insights into the Electrochemical Oxygen Evolution Reaction with ab Initio Calculations and Microkinetic Modeling: Beyond the Limiting Potential Volcano

(2019) Colin F. Dickens et al.   Journal of Physical Chemistry C

Role of H2O in CO2 Electrochemical Reduction As Studied in a Water-in-Salt System

(2019) Qi Dong et al.   ACS Central Science

Selectivity Control for Electrochemical CO2 Reduction by Charge Redistribution on the Surface of Copper Alloys

(2019) Anthony Vasileff et al.   ACS Catalysis

Continuous production of pure liquid fuel solutions via electrocatalytic CO2 reduction using solid-electrolyte devices

(2019) Chuan Xia et al.   Nature Energy

A highly selective tin-copper bimetallic electrocatalyst for the electrochemical reduction of aqueous CO2 to formate

(2019) Xingxing Jiang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Competition between H and CO for Active Sites Governs Copper-Mediated Electrosynthesis of Hydrocarbon Fuels

(2018) Marcel Schreier et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

CO2electroreduction to ethylene via hydroxide-mediated copper catalysis at an abrupt interface

(2018) Cao-Thang Dinh et al.   SCIENCE

Trends in the Catalytic Activity of Hydrogen Evolution during CO2 Electroreduction on Transition Metals

(2018) Etosha R. Cave et al.   ACS Catalysis

Calculations of Product Selectivity in Electrochemical CO2 Reduction

(2018) Javed Hussain et al.   ACS Catalysis

Electrochemical Carbon Monoxide Reduction on Polycrystalline Copper: Effects of Potential, Pressure, and pH on Selectivity toward Multicarbon and Oxygenated Products

(2018) Lei Wang et al.   ACS Catalysis

Sulfur-Modified Copper Catalysts for the Electrochemical Reduction of Carbon Dioxide to Formate

(2018) Tatsuya Shinagawa et al.   ACS Catalysis

On the origin of the elusive first intermediate of CO2 electroreduction

(2018) Irina V. Chernyshova et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper

(2018) Xinyan Liu et al.   Nature Communications

Unsaturated edge-anchored Ni single atoms on porous microwave exfoliated graphene oxide for electrochemical CO2

(2018) Yi Cheng et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Electrochemical reduction of CO2 to synthesis gas with controlled CO/H2 ratios

(2017) Wenchao Sheng et al.   Energy & Environmental Science

Ag–Sn Bimetallic Catalyst with a Core–Shell Structure for CO2 Reduction

(2017) Wesley Luc et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanistic insights into electrochemical reduction of CO2over Ag using density functional theory and transport models

(2017) Meenesh R. Singh et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

(2017) Tao Cheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electrochemical promotion of catalysis over Pd nanoparticles for CO2 reduction

(2017) Fan Cai et al.   Chemical Science

Understanding Selectivity for the Electrochemical Reduction of Carbon Dioxide to Formic Acid and Carbon Monoxide on Metal Electrodes

(2017) Jeremy T. Feaster et al.   ACS Catalysis

Towards a better Sn: Efficient electrocatalytic reduction of CO 2 to formate by Sn/SnS 2 derived from SnS 2 nanosheets

(2017) Fengwang Li et al.   Nano Energy

Potential Dependence of Electrochemical Barriers from ab Initio Calculations

(2016) Karen Chan et al.   Journal of Physical Chemistry Letters

Enhanced electrocatalytic CO2 reduction via field-induced reagent concentration

(2016) Min Liu et al.   NATURE

Barriers of Electrochemical CO2 Reduction on Transition Metals

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

Insight into Electrochemical CO2 Reduction on Surface-Molecule-Mediated Ag Nanoparticles

(2016) Cheonghee Kim et al.   ACS Catalysis

The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts

(2015) Felix Studt et al.   ChemCatChem

Electrochemical Barriers Made Simple

(2015) Karen Chan et al.   Journal of Physical Chemistry Letters

Active Sites of Au and Ag Nanoparticle Catalysts for CO2 Electroreduction to CO

(2015) Seoin Back et al.   ACS Catalysis

Facet Dependence of CO2 Reduction Paths on Cu Electrodes

(2015) Wenjia Luo et al.   ACS Catalysis

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

(2014) Xiaowa Nie et al.   JOURNAL OF CATALYSIS

Active and Selective Conversion of CO2 to CO on Ultrathin Au Nanowires

(2014) Wenlei Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces

(2012) Kendra P. Kuhl et al.   Energy & Environmental Science

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

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

Aqueous CO2 Reduction at Very Low Overpotential on Oxide-Derived Au Nanoparticles

(2012) Yihong Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Universal transition state scaling relations for (de)hydrogenation over transition metals

(2011) S. Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A new mechanism for the selectivity to C1 and C2 species in the electrochemical reduction of carbon dioxide on copper electrodes

(2011) K. J. P. Schouten et al.   Chemical Science

Mechanism of Methanol Synthesis on Cu through CO2and CO Hydrogenation

(2011) L. C. Grabow et al.   ACS Catalysis

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

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

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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER