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Journal of Catalysis, ISSN 0021-9517, 04/2014, Volume 312, pp. 108 - 122
[Display omitted] •CO2 electroreduction mechanisms are determined with density functional theory (DFT).•DFT calculations incorporate the role of kinetic... 
CO2 electroreduction | Cu electrodes | Solvation | Kinetic barrier | Reaction mechanism | Density functional theory | Electrochemical | electroreduction | METHANOL SYNTHESIS | ELECTRIC-FIELD | AB-INITIO | CHEMISTRY, PHYSICAL | ENGINEERING, CHEMICAL | OXYGEN REDUCTION | COPPER SINGLE-CRYSTAL | CARBON-DIOXIDE REDUCTION | ACTIVATION-ENERGIES | THEORETICAL-ANALYSIS | C-H | WATER
Journal Article
Science, ISSN 0036-8075, 04/2017, Volume 356, Issue 6335, pp. 299 - 303
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 12/2015, Volume 54, Issue 50, pp. 15181 - 15185
Proton reduction is one of the most fundamental and important reactions in nature. MoS2 edges have been identified as the active sites for hydrogen evolution... 
molecular analogues | hydrogen evolution | molybdenum sulfide | hydrogen adsorption energy | electrocatalysis | Biomimetics | Adsorption | Hydrogen | Molybdenum
Journal Article
Catalysis Today, ISSN 0920-5861, 02/2019, Volume 323, Issue C, pp. 35 - 43
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2015, Volume 142, Issue 12
Journal Article
Topics in Catalysis, ISSN 1022-5528, 2017, Volume 60, Issue 6-7, pp. 401 - 412
Journal Article
2014, RSC catalysis series, ISBN 1849734518, Volume no. 14, x, 266
The field of computational catalysis has existed in one form or another for at least 30 years. Its ultimate goal - the design of a novel catalyst entirely from... 
Computer simulation | Catalysis | Chemistry | Science | Industrial & Technical | Physical & Theoretical | Mathematical models
Book
Physical Chemistry Chemical Physics, ISSN 1463-9076, 09/2012, Volume 14, Issue 35, pp. 12202 - 12212
We used dispersion-corrected density functional theory (DFT-D3) calculations to investigate the initial C-H bond cleavage of propane σ-complexes adsorbed on... 
Journal Article
ISSN 2044-4753, 8/2014, Volume 4, Issue 9, pp. 3379 - 3389
Co-based materials have emerged as promising ethanol steam reforming (ESR) catalysts in recent years. Both Co 0 (Co metal) and Co 2+ (CoO oxide) states were... 
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 02/2013, Volume 52, Issue 9, pp. 2459 - 2462
On the right path: Based on DFT calculations (incorporating the role of water solvation) of the activation barriers of elementary steps, a new path that leads... 
carbon dioxide | density functional calculations | renewable energy | heterogeneous catalysis | kinetics | METHANOL | ETHYLENE | HYDROCARBONS | GAS | ELECTROCHEMICAL REDUCTION | CARBON-DIOXIDE | CHEMISTRY, MULTIDISCIPLINARY | Heterogeneous catalysis | Greenhouse effect | Copper | Atmospheric carbon dioxide
Journal Article
Topics in Catalysis, ISSN 1022-5528, 05/2018, Volume 61, Issue 5-6, pp. 397 - 411
Not provided. 
Chemistry
Journal Article
Chemical Society reviews, ISSN 0306-0012, 11/2014, Volume 43, Issue 22, pp. 7536 - 7547
Advances in the fundamental understanding of alkane activation on oxide surfaces are essential for developing new catalysts that efficiently and selectively... 
Journal Article
Topics in Catalysis, ISSN 1022-5528, 05/2017, Volume 60, Issue 6-7, p. 401
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1007/s11244-016-0705-9... 
Adsorption | Specific gravity | Analysis | Density functionals | Palladium | Catalysis
Journal Article
Chemical Society Reviews, ISSN 0306-0012, 10/2014, Volume 43, Issue 22, pp. 7536 - 7547
Advances in the fundamental understanding of alkane activation on oxide surfaces are essential for developing new catalysts that efficiently and selectively... 
H BOND-CLEAVAGE | METHANE | DESORPTION-KINETICS | CHEMISTRY | PROPANE SIGMA-COMPLEXES | PDO | ENTROPIES | ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY | DISSOCIATIVE CHEMISORPTION | N-BUTANE
Journal Article
ChemCatChem, ISSN 1867-3880, 12/2019, Volume 11, Issue 24, pp. 5945 - 5950
Nitrogen‐doped carbon nanostructures (CNx) have been shown to be promising catalysts to replace Pt‐based materials for oxygen reduction reaction (ORR) in PEM... 
fuel cells | density functional calculations | Active sites | cyclic voltammetry | X-ray photoelectron spectroscopy | GRAPHENE | CHEMISTRY, PHYSICAL | ELECTROCATALYST | NANOSTRUCTURES | CNX | COMPOSITE | PROGRESS | NANOTUBES | ACIDIC MEDIA
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2010, Volume 132, Issue 2, pp. 024709 - 024709-10
We investigated the molecular adsorption of methane, ethane, and propane on a PdO(101) thin film using temperature programmed desorption (TPD) and density... 
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 07/2016, Volume 120, Issue 28, pp. 15173 - 15184
CO poisoning as a probe for oxygen reduction reaction (ORR) active sites was examined on both iron nitrogen coordinated catalysts supported on carbon (FeNC)... 
ACTIVE-SITES | MATERIALS SCIENCE, MULTIDISCIPLINARY | X-RAY-ABSORPTION | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | OXYGEN REDUCTION REACTION | TOTAL-ENERGY CALCULATIONS | CATHODE CATALYSTS | NITROGEN-DOPED GRAPHENE | CARBON CATALYSTS | FE/N/C-CATALYSTS | DENSITY-FUNCTIONAL-THEORY | PEM FUEL-CELLS
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 11/2018, Volume 20, Issue 46, p. 29264
We investigated the adsorption and oxidation of n-propane and cyclopropane (C3H8 and c-C3H6) on the IrO2(110) surface using temperature programmed reaction... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 09/2013, Volume 139, Issue 10, p. 104702
We used conventional density functional theory (DFT) and dispersion-corrected DFT (DFT-D3) calculations to investigate C-H bond activation pathways for methane... 
OXIDATION | PALLADIUM | COMBUSTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTIVITY | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | PROPANE SIGMA-COMPLEXES | PDO | ADSORPTION | THIN-FILM | DISSOCIATIVE CHEMISORPTION
Journal Article
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