Descriptors and Thermodynamic Limitations of Electrocatalytic Carbon Dioxide Reduction on Rutile Oxide Surfaces

Comparison of electrocatalytic reduction of CO2 to HCOOH with different tin oxides on carbon nanotubes

(2016) Chenchen Zhao et al.   ELECTROCHEMISTRY COMMUNICATIONS

Promotional effect of surface hydroxyls on electrochemical reduction of CO 2 over SnO x /Sn electrode

(2016) Chaonan Cui et al.   JOURNAL OF CATALYSIS

Bifunctional alloys for the electroreduction of CO2 and CO

(2016) H. A. Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Band Edge Engineering of Oxide Photoanodes for Photoelectrochemical Water Splitting: Integration of Subsurface Dipoles with Atomic-Scale Control

(2016) Yasuyuki Hikita et al.   Advanced Energy Materials

Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid

(2015) Jong Suk Yoo et al.   ChemSusChem

Alkaline CO2 Electrolysis toward Selective and Continuous HCOO– Production over SnO2 Nanocatalysts

(2015) Seunghwa Lee et al.   Journal of Physical Chemistry C

Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction

(2015) Joseph H. Montoya et al.   Journal of Physical Chemistry Letters

Selective Electrochemical Reduction of Carbon Dioxide to Ethylene and Ethanol on Copper(I) Oxide Catalysts

(2015) Dan Ren et al.   ACS Catalysis

Mechanistic Pathway in the Electrochemical Reduction of CO2 on RuO2

(2015) Mohammadreza Karamad et al.   ACS Catalysis

Identifying systematic DFT errors in catalytic reactions

(2015) Rune Christensen et al.   Catalysis Science & Technology

Electrochemical reduction of CO2in an aqueous electrolyte employing an iridium/ruthenium-oxide electrode

(2014) Nehar Ullah et al.   CANADIAN JOURNAL OF CHEMICAL ENGINEERING

Electroreduction of carbon monoxide to liquid fuel on oxide-derived nanocrystalline copper

(2014) Christina W. Li et al.   NATURE

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

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

Intermetallic Alloys as CO Electroreduction Catalysts—Role of Isolated Active Sites

(2014) Mohammadreza Karamad et al.   ACS Catalysis

Competition between CO2 Reduction and H2 Evolution on Transition-Metal Electrocatalysts

(2014) Yin-Jia Zhang et al.   ACS Catalysis

Scaling relations between adsorption energies for computational screening and design of catalysts

(2014) Matthew M. Montemore et al.   Catalysis Science & Technology

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

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

Electroreduction of Methanediol on Copper

(2013) Heine A. Hansen et al.   CATALYSIS LETTERS

Insights into CC Coupling in CO2Electroreduction on Copper Electrodes

(2013) Joseph H. Montoya et al.   ChemCatChem

Tailoring the catalytic activity of electrodes with monolayer amounts of foreign metals

(2013) Federico Calle-Vallejo et al.   CHEMICAL SOCIETY REVIEWS

Controlling Catalytic Selectivities during CO2 Electroreduction on Thin Cu Metal Overlayers

(2013) Rulle Reske et al.   Journal of Physical Chemistry Letters

Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO2 Reduction to CO

(2013) Heine A. Hansen et al.   Journal of Physical Chemistry Letters

Modeling CO2 reduction on Pt(111)

(2013) Chuan Shi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Double perovskites as a family of highly active catalysts for oxygen evolution in alkaline solution

(2013) Alexis Grimaud et al.   Nature Communications

Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples

(2013) João P. Prates Ramalho et al.   RSC Advances

Design of an Active Site towards Optimal Electrocatalysis: Overlayers, Surface Alloys and Near-Surface Alloys of Cu/Pt(111)

(2012) Aliaksandr S. Bandarenka et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional

(2012) Felix Studt et al.   CATALYSIS LETTERS

Metal overlayer on metal carbide substrate: unique bimetallic properties for catalysis and electrocatalysis

(2012) Thomas G. Kelly et al.   CHEMICAL SOCIETY REVIEWS

Electrochemical Hydrogen Evolution: Sabatier’s Principle and the Volcano Plot

(2012) Anders B. Laursen et al.   JOURNAL OF CHEMICAL EDUCATION

Unifying the 2e– and 4e– Reduction of Oxygen on Metal Surfaces

(2012) Venkatasubramanian Viswanathan et al.   Journal of Physical Chemistry Letters

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

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

Opportunities and challenges for a sustainable energy future

(2012) Steven Chu et al.   NATURE

Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

(2012) Wei Liu et al.   PHYSICAL REVIEW B

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

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Thermodynamic and kinetic properties of hydrogen defect pairs in SrTiO3 from density functional theory

(2011) Nicolai Bork et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Optimizing Perovskites for the Water-Splitting Reaction

(2011) A. Vojvodic et al.   SCIENCE

Electrical Energy Storage for the Grid: A Battery of Choices

(2011) B. Dunn et al.   SCIENCE

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

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

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

Lattice-strain control of the activity in dealloyed core–shell fuel cell catalysts

(2010) Peter Strasser et al.   Nature Chemistry

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Powering the planet with solar fuel

(2009) Harry B. Gray   Nature Chemistry

Towards the computational design of solid catalysts

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

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Electrocatalytic and homogeneous approaches to conversion of CO2to liquid fuels

(2008) Eric E. Benson et al.   CHEMICAL SOCIETY REVIEWS

Using scaling relations to understand trends in the catalytic activity of transition metals

(2008) G Jones et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Reactivity descriptors for direct methanol fuel cell anode catalysts

(2008) Peter Ferrin et al.   SURFACE SCIENCE