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2008, 1st ed., ISBN 9780444528377, xii, 520
Molecular surface science has made enormous progress in the past 30 years. The development can be characterized by a revolution in fundamental knowledge... 
Chemical bonds | Surface chemistry | Mechanical engineering & materials
Book
2015, ISBN 1118888952, Volume 9781118888957, ix, 196 pages, 16 unnumbered pages of plates
Book
2010, The Wiley series on electrocatalysis and electrochemistry, ISBN 0470410299, Volume 4, xv, 618
"The objective of this book is to provide a modern, comprehensive problem-solving compendium that can help us to meet meet present and upcoming challenges in... 
Enzymes | SCIENCE / Chemistry / Physical & Theoretical | Fuel cells | Power Resources | TECHNOLOGY & ENGINEERING | General
Book
Journal of Physics: Condensed Matter, ISSN 0953-8984, 06/2010, Volume 22, Issue 25, p. 253202
Journal Article
Physical Review Letters, ISSN 0031-9007, 12/2001, Volume 87, Issue 26, pp. 2661041 - 2661044
Through an interplay between scanning tunneling microscopy experiments and density functional theory calculations, we determine unambiguously the active... 
SURFACE | SCANNING-TUNNELING-MICROSCOPY | H2O | PHYSICS, MULTIDISCIPLINARY | MOLECULAR ADSORPTION | EXTENT | Thin films | Metals | Metalls | Surface chemistry | Pel·lícules fines | Química de superfícies | Propietats físiques | Physical properties
Journal Article
Catalysis Letters, ISSN 1011-372X, 8/2011, Volume 141, Issue 8, pp. 1067 - 1071
We address the fundamental question of which size a metallic nano-particle needs to have before its surface chemical properties can be considered to be those... 
Chemistry | Nano-particle | DFT | Physical Chemistry | Organometallic Chemistry | Size effects | Catalysis | Industrial Chemistry/Chemical Engineering | GOLD CLUSTERS | CHEMISTRY | CHEMISTRY, PHYSICAL | METAL NANOPARTICLES | Nanoparticles | Gold | Organic chemistry | Surface properties | Clusters | Chemical bonds | Chemical properties | Carbon monoxide | Atomic structure
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 07/2014, Volume 16, Issue 26, pp. 13156 - 13164
MoSe2 and WSe2 nanofilms and nanosheets have recently been shown to be active for electrochemical H-2 evolution (HER). In this work, we used periodic density... 
NIOBIUM | MOLYBDENUM | TANTALUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SURFACE | ENERGETICS | GRAPHENE | CHEMISTRY, PHYSICAL | ADSORPTION | INTERCALATION
Journal Article
Journal Article
Science, ISSN 0036-8075, 12/2011, Volume 334, Issue 6061, pp. 1355 - 1356
Electrochemical splitting of water into molecular oxygen (O2), protons, and electrons could provide a way to store the electricity generated from sustainable... 
Strong nuclear force | Protons | Conduction bands | Oxygen | Transition metals | Catalysts | Adsorption | PERSPECTIVES | Oxides | Perovskites | Electrons | CATALYSIS | MULTIDISCIPLINARY SCIENCES | Optimization techniques | Perovskite
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2010, Volume 132, Issue 7, p. 071101
We discuss the electrochemical reactions at the oxygen electrode of an aprotic Li-air battery. Using density functional theory to estimate the free energy of... 
CATHODE | electrochemical electrodes | AUGMENTED-WAVE METHOD | electrochemistry | free energy | REDUCTION | density functional theory | LITHIUM BATTERIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | lithium compounds | DENSITY-FUNCTIONAL THEORY | oxygen
Journal Article
Energy and Environmental Science, ISSN 1754-5692, 2010, Volume 3, Issue 9, pp. 1311 - 1315
Density functional theory calculations explain copper's unique ability to convert CO2 into hydrocarbons, which may open up (photo-)electrochemical routes to... 
ENERGY | ENERGY & FUELS | CO2 | ELECTRODES | ELECTROCHEMICAL REDUCTION | ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY | ENGINEERING, CHEMICAL | ENVIRONMENTAL SCIENCES | METHANE | OXYGEN REDUCTION | TEMPERATURE | SURFACE | CLUSTER | CONVERTERS | Copper converters | Hydrocarbons | Electrowinning | Density functional theory | CARBON DIOXIDE | OXIDES | Fuels | Copper | MATHEMATICAL ANALYSIS
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 01/2012, Volume 3, Issue 2, pp. 251 - 258
Journal Article
Chemical Reviews, ISSN 0009-2665, 03/2018, Volume 118, Issue 5, pp. 2302 - 2312
Despite the dedicated search for novel catalysts for fuel cell applications, the intrinsic oxygen reduction reaction (ORR) activity of materials has not... 
GOLD ELECTRODES | ELECTROCATALYTIC ACTIVITY | ALKALINE-SOLUTIONS | FUEL-CELL CATALYSTS | SINGLE-CRYSTAL SURFACES | DENSITY-FUNCTIONAL-THEORY | BIMETALLIC SURFACES | HYDROGEN-PEROXIDE | METAL-SURFACES | NITROGEN-DOPED CARBON | CHEMISTRY, MULTIDISCIPLINARY | MATERIALS SCIENCE
Journal Article