Density functional theory in surface chemistry and catalysis.
about
Surface chemistry: key to control and advance myriad technologies.Alternative methods of processing bio-feedstocks in formulated consumer product design.Patched bimetallic surfaces are active catalysts for ammonia decompositionCorrelating Oxygen Evolution Catalysts Activity and Electronic Structure by a High-Throughput Investigation of Ni1-y-zFeyCrzOxTailoring the catalytic activity of electrodes with monolayer amounts of foreign metals.Computational approaches to the chemical conversion of carbon dioxide.Recent developments in transition metal carbides and nitrides as hydrogen evolution electrocatalysts.Heterogeneous catalytic conversion of CO2: a comprehensive theoretical review.Quantum and classical dynamics of reactive scattering of H2 from metal surfaces.Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions.Intermetallic Nanocrystals: Syntheses and Catalytic Applications.Perspective: On the active site model in computational catalyst screening.Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?Atomically precise cluster catalysis towards quantum controlled catalysts.Nanostructured hydrotreating catalysts for electrochemical hydrogen evolution.The effect of the exchange-correlation functional on H2 dissociation on Ru(0001).Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling.Stable reconstruction of the (110) surface and its role in pseudocapacitance of rutile-like RuO2.Modeling adsorption and reactions of organic molecules at metal surfaces.Composition tunable cobalt-nickel and cobalt-iron alloy nanoparticles below 10 nm synthesized using acetonated cobalt carbonyl.Size-dependence of carbon nanotube confinement in catalysis.Photothermal Catalyst Engineering: Hydrogenation of Gaseous CO2 with High Activity and Tailored Selectivity.A Graphene Composite Material with Single Cobalt Active Sites: A Highly Efficient Counter Electrode for Dye-Sensitized Solar Cells.Self-assembled hybrid metal oxide base catalysts prepared by simply mixing with organic modifiers.On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides.A "smart" catalyst: sinter-resistant supported iridium clusters visualized with electron microscopy.Single atom catalysts on amorphous supports: A quenched disorder perspective.Mechanistic insights into electrochemical reduction of CO2 over Ag using density functional theory and transport models.More accurate depiction of adsorption energy on transition metals using work function as one additional descriptor.Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH2⇌ CH + H on Ni(111) as a case study.Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol.Kinetically controlled synthesis of Pt-Cu alloy concave nanocubes with high-index facets for methanol electro-oxidation.ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules.Bimetallic Effect of Single Nanocatalysts Visualized by Super-Resolution Catalysis Imaging.DFT Study on Intermetallic Pd-Cu Alloy with Cover Layer Pd as Efficient Catalyst for Oxygen Reduction Reaction.Characterizing the geometric and electronic structure of defects in the "29" copper surface oxide.Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality.Nitrogen electrochemically reduced to ammonia with hematite: density-functional insights.Hydrogen binding energies and electronic structure of Ni-Pd particles: a clue to their special catalytic properties.Catalysts by Design: The Power of Theory.
P2860
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P2860
Density functional theory in surface chemistry and catalysis.
description
2011 nî lūn-bûn
@nan
2011 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
name
Density functional theory in surface chemistry and catalysis.
@ast
Density functional theory in surface chemistry and catalysis.
@en
Density functional theory in surface chemistry and catalysis.
@nl
type
label
Density functional theory in surface chemistry and catalysis.
@ast
Density functional theory in surface chemistry and catalysis.
@en
Density functional theory in surface chemistry and catalysis.
@nl
prefLabel
Density functional theory in surface chemistry and catalysis.
@ast
Density functional theory in surface chemistry and catalysis.
@en
Density functional theory in surface chemistry and catalysis.
@nl
P2860
P50
P356
P1476
Density functional theory in surface chemistry and catalysis.
@en
P2093
Felix Studt
P2860
P304
P356
10.1073/PNAS.1006652108
P407
P577
2011-01-10T00:00:00Z