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ISSN 1463-9076, 11/2017, Volume 19, Issue 43, pp. 29381 - 29388
In the conventional theoretical approach, oxygen reduction reaction activities are assessed through a volcano plot using activity descriptors. The volcano plot... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 43, pp. 29381 - 29388
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 11/2017, Volume 19, Issue 43, pp. 29381 - 29388
In the conventional theoretical approach, oxygen reduction reaction activities are assessed through a volcano plot using activity descriptors. The volcano plot... 
Journal Article
Electrochimica Acta, ISSN 0013-4686, 2010, Volume 55, Issue 27, pp. 7975 - 7981
We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations. We find that at low overpotentials... 
Reaction mechanism | Oxygen reduction reaction | DFT | Pt | ELECTROLYSIS | ELECTROCHEMISTRY | SINGLE-CRYSTAL SURFACES | PLATINUM | ELECTROCATALYSTS | DIAGRAMS | CATHODE | ACID-SOLUTIONS | POINTS | ALLOY | WATER | Networks | Reduction | Mathematical analysis | Barriers | Density functional theory | Peroxides | Transport | Bonding
Journal Article
Electrochimica Acta, ISSN 0013-4686, 06/2015, Volume 168, p. 370
CO oxidation is a prototype reaction for studying oxidation of small organic molecules. Certain adatom modified Pt electrodes have a large promotional effect... 
Electrodes | Density functionals | Oxidation-reduction reaction
Journal Article
Electrochimica Acta, ISSN 0013-4686, 06/2015, Volume 168, pp. 370 - 378
CO oxidation is a prototype reaction for studying oxidation of small organic molecules. Certain adatom modified Pt electrodes have a large promotional effect... 
CO poisoning | Density functional theory | CO oxidation | Platinum | Fuel cells | Adatom | ELECTROCHEMISTRY | AD-ATOMS | RU ALLOY SURFACES | OXYGEN REDUCTION REACTION | IRREVERSIBLY ADSORBED ADATOMS | SINGLE-CRYSTAL ELECTRODES | FORMIC-ACID OXIDATION | MODIFIED STEPPED ELECTRODES | DEFINED PLATINUM SURFACES | CARBON-MONOXIDE OXIDATION | UNDERPOTENTIAL DEPOSITION
Journal Article
Science, ISSN 0036-8075, 04/2016, Volume 352, Issue 6281, pp. 73 - 76
The high platinum loadings required to compensate for the slow kinetics of the oxygen reduction reaction (ORR) impede the widespread uptake of low-temperature... 
PLATINUM | ENERGY | OXYGEN REDUCTION | STRAIN | MULTIDISCIPLINARY SCIENCES | CATALYSTS | Chemical reactions | Chemical properties | Observations | Metal catalysts | Identification and classification | Platinum alloys | Electrocatalysis | Fuel cell vehicles | Platinum | Fuel cells | Alloys
Journal Article
ChemSusChem, ISSN 1864-5631, 02/2018, Volume 11, Issue 3, pp. 629 - 637
Minimizing energy and materials costs for driving the oxygen evolution reaction (OER) is paramount for the commercialization of water electrolysis cells and... 
doping | density functional calculations | electrochemistry | structure–activity relationships | transition metals
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 07/2013, Volume 15, Issue 25, pp. 10321 - 10325
Electrochemical reaction rates can strongly depend on pH, and there is increasing interest in electrocatalysis in alkaline solution. To date, no method has... 
ACID | OXYGEN REDUCTION | HYDROGEN OXIDATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PLATINUM | CHEMISTRY, PHYSICAL | ELECTRODE | WATER | SURFACES | Electrocatalysis | Energy use | Simulation | Barriers | Physical chemistry | Atomic structure | Electrode potentials
Journal Article
ChemSusChem, ISSN 1864-5631, 02/2018, Volume 11, Issue 3, p. 629
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 12/2017, Volume 121, Issue 48, pp. 26785 - 26793
Using density functional theory calculations, we study reaction thermodynamics and kinetics for the oxygen reduction reaction (ORR) on surface coverages that... 
MOLECULAR-BEAM | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | FUEL-CELLS | NANOSCIENCE & NANOTECHNOLOGY | HIGH-PERFORMANCE ELECTROCATALYSTS | OXIDE SURFACES | PLATINUM NANOPARTICLES | DENSITY-FUNCTIONAL THEORY | METAL-SURFACES | THIN-FILM | ATOMIC-SCALE | WATER
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 4/2013, Volume 15, Issue 17, pp. 6416 - 6421
With surging interest in high energy density batteries, much attention has recently been devoted to metal-air batteries. The zinc-air battery has been known... 
DFT | OXYGEN REDUCTION | ALLOYS | LITHIUM BATTERIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRODE | CATALYST | DENSITY-FUNCTIONAL THEORY | TRENDS | SURFACES | WATER | Anodizing | Anodic dissolution | Surface chemistry | Energy density | Modelling | Recharging | Dissolution | Zinc
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 6/2012, Volume 14, Issue 26, pp. 9475 - 9485
We report on new insights into the relationships between structure and activity of glassy carbon (GC), as a model material for electrocatalyst support, during... 
FORMIC-ACID | ACTIVATED CARBONS | OXYGEN REDUCTION | SURFACE GROUPS | PHYSICAL ACTIVATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OXIDIZED GLASSY-CARBON | METHANOL OXIDATION | ELECTRODES | CHEMISTRY, PHYSICAL | FUEL-CELLS | ELECTROCHEMICAL ACTIVATION | Anodizing | Platinum | Graphite | Surface chemistry | Surface layer | Nanostructure | Carbon | Texture
Journal Article
ACS Catalysis, ISSN 2155-5435, 07/2014, Volume 4, Issue 7, pp. 2268 - 2273
One of the main challenges associated with the electrochemical CO or CO2 reduction is poor selectivity toward energetically rich products. In order to promote... 
CO reduction | intermetallics | alloys | single sites | density functional theory | AQUEOUS HYDROGENCARBONATE SOLUTION | METAL-ELECTRODES | PLATINUM | CHEMISTRY, PHYSICAL | ELECTROCHEMICAL REDUCTION | H2O2 PRODUCTION | COPPER ELECTRODE | ELECTROCATALYSTS | OXYGEN REDUCTION | CO2 reduction | DENSITY-FUNCTIONAL THEORY | CARBON-DIOXIDE
Journal Article
ACS Catalysis, ISSN 2155-5435, 12/2017, Volume 7, Issue 12, pp. 8558 - 8571
Layered oxyhydroxides (ox-hys) of Ni and Co are among the most active catalysts for oxygen evolution in alkaline media. Their activities can be further tuned... 
doping | oxygen evolution reaction | Co oxide | Ni oxide | density functional theory | ELECTROCHEMICAL EVOLUTION | CHEMISTRY, PHYSICAL | WATER OXIDATION | ENHANCED ACTIVITY | ELASTIC BAND METHOD | ELECTROCATALYTIC ACTIVITY | MINIMUM ENERGY PATHS | TRANSITION-METAL OXIDES | LAYERED DOUBLE HYDROXIDE | REDUCTION ACTIVITY | NICKEL-HYDROXIDE
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 01/2018, Volume 122, Issue 2, pp. 1135 - 1147
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 03/2013, Volume 15, Issue 9, pp. 3279 - 3285
Journal Article