Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches

Electrochemical CO2Reduction: Recent Advances and Current Trends

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

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

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

Conceptual Surface Electrochemistry and New Redox Descriptors

(2014) J.-S. Filhol et al.   Journal of Physical Chemistry C

Constant-Charge Reaction Theory for Potential-Dependent Reaction Kinetics at the Solid–Liquid Interface

(2014) Ya-Hui Fang et al.   Journal of Physical Chemistry C

Switching the Reaction Course of Electrochemical CO2 Reduction with Ionic Liquids

(2014) Liyuan Sun et al.   LANGMUIR

Water-Splitting Catalysis and Solar Fuel Devices: Artificial Leaves on the Move

(2013) Khurram Saleem Joya et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2013) Rern Jern Lim et al.   CATALYSIS TODAY

In Situ X-ray Absorption Spectroscopy Investigation of a Bifunctional Manganese Oxide Catalyst with High Activity for Electrochemical Water Oxidation and Oxygen Reduction

(2013) Yelena Gorlin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The importance of nonlinear fluid response in joint density-functional theory studies of battery systems

(2013) Deniz Gunceler et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Improved modeling of electrified interfaces using the effective screening medium method

(2013) Ikutaro Hamada et al.   PHYSICAL REVIEW B

Conversion of carbon dioxide into methanol – a potential liquid fuel: Fundamental challenges and opportunities (a review)

(2013) Ibram Ganesh   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Electrochemical dicarboxylation of conjugated fatty acids as an efficient valorization of carbon dioxide

(2013) Roman Matthessen 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

An ab initio study of surface electrochemical disproportionation: The case of a water monolayer adsorbed on a Pd(111) surface

(2012) Jean-Sébastien Filhol et al.   CATALYSIS TODAY

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

DFT Study of the Water–Gas Shift Reaction and Coke Formation on Ni(111) and Ni(211) Surfaces

(2012) Rafael C. Catapan et al.   Journal of Physical Chemistry C

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

(2012) Kendra Letchworth-Weaver et al.   PHYSICAL REVIEW B

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

A multiscale theoretical methodology for the calculation of electrochemical observables from ab initio data: Application to the oxygen reduction reaction in a Pt(111)-based polymer electrolyte membrane fuel cell

(2011) Rodrigo Ferreira de Morais et al.   ELECTROCHIMICA ACTA

Density functional theory-based electrochemical models for the oxygen reduction reaction: Comparison of modeling approaches for electric field and solvent effects

(2011) Kuan-Yu Yeh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

An abinitio study of electrochemical vs. electromechanical properties: the case of CO adsorbed on a Pt(111) surface

(2011) M. Mamatkulov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electroreduction of carbon dioxide at a lead electrode in propylene carbonate: A spectroscopic study

(2010) B. Eneau-Innocent et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111)

(2010) John A. Keith et al.   CHEMPHYSCHEM

Highly regioselective electrochemical synthesis of dioic acids from dienes and carbon dioxide

(2010) Chuan-Hua Li et al.   ELECTROCHIMICA ACTA

Direct borohydride oxidation: mechanism determination and design of alloy catalysts guided by density functional theory

(2010) Gholamreza Rostamikia et al.   Energy & Environmental Science

Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

(2010) J. S. Hummelshøj et al.   JOURNAL OF CHEMICAL PHYSICS

Potential-Induced Ordering Transition of the Adsorbed Layer at the Ionic Liquid/Electrified Metal Interface

(2010) Sami Tazi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Prospects of CO2 Utilization via Direct Heterogeneous Electrochemical Reduction

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

Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)

(2010) Ya-Hui Fang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Surface Phase Diagram and Oxygen Coupling Kinetics on Flat and Stepped Pt Surfaces under Electrochemical Potentials

(2009) Ya-Hui Fang et al.   Journal of Physical Chemistry C

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry

Hydrogen no longer a high cost solution to global warming: New ideas

(2008) J BOCKRIS   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

A first-principles study of molecular oxygen dissociation at an electrode surface: a comparison of potential variation and coadsorption effects

(2008) Sally A. Wasileski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory

(2008) Ryosuke Jinnouchi et al.   PHYSICAL REVIEW B

Electrostatics in periodic boundary conditions and real-space corrections

(2008) Ismaila Dabo et al.   PHYSICAL REVIEW B

Reactivity descriptors for direct methanol fuel cell anode catalysts

(2008) Peter Ferrin et al.   SURFACE SCIENCE

Efficient electrochemical synthesis of 2-arylsuccinic acids from CO2 and aryl-substituted alkenes with nickel as the cathode

(2007) Gao-Qing Yuan et al.   ELECTROCHIMICA ACTA