Keyphrases
Small Molecules
100%
Computational Study
100%
Iron Minerals
100%
Methylamine
100%
Density Functional Theory
66%
Miller Indices
50%
Iron Oxide
33%
D-orbital
33%
Mackinawite
33%
Van Der Waals Interaction
33%
Vacuum Condition
33%
Bulk Properties
33%
Benzene Molecule
33%
Surface Structure
16%
Surface Reactivity
16%
Catalytic Properties
16%
Nitrogen Oxides
16%
Interatomic Distance
16%
Reaction Mechanism
16%
Surface Energy
16%
Surface Properties
16%
Mechanical Stability
16%
Density Functional Calculations
16%
Geometry Optimization
16%
Tetragonal
16%
Hematite Fe2O3
16%
Van Der Waals
16%
N Atoms
16%
(111) Surface
16%
Temperature Programmed Desorption
16%
Metallic Surfaces
16%
Capping Agent
16%
Crystal Morphology
16%
Cation-anion Interaction
16%
Dissociation Reaction
16%
Stable Surface
16%
Surface Complexes
16%
Outer-sphere
16%
Sphere Surface
16%
Surface Inspection
16%
Desorption Temperature
16%
Spectroscopic Evidence
16%
Interlayer Separation
16%
Benzene Ring
16%
NO Molecule
16%
(001) Surface
16%
Desorption Process
16%
Charge-transfer Insulator
16%
Separation Distance
16%
Adsorption Activation
16%
Nanocatalyst
16%
Bonding Nature
16%
Adsorption Mechanism
16%
GGA + U
16%
Arsenic Acid
16%
Surface Adsorption
16%
Impurity Atoms
16%
Optimized Value
16%
Adsorption-decomposition
16%
Bidentate Adsorption
16%
NOx Gas
16%
Interstitial Impurities
16%
Sulfur Atom
16%
Lone Electron Pair
16%
Arts Methodologies
16%
Dispersive Interactions
16%
NO2 Molecule
16%
Adsorption Complex
16%
Chemistry
Density Functional Theory
100%
Methylamine
60%
Desorption
40%
Van Der Waals Force
40%
Catalyst Property
20%
Nitrogen Oxide
20%
Interfacial Energy
20%
Sulfur Atom
20%
Dissociation Reaction
20%
Surface Property
20%
Nitrogen Dioxide
20%
Crystal Morphology
20%
Cation
20%
Hematite
20%
Benzene Ring
20%
Surface Structure
20%
Material Science
Density
100%
Desorption
40%
Surface Structure
20%
Mechanical Strength
20%
Hematite
20%
Surface Energy
20%
Surface Property
20%
Mechanical Stability
20%
Nitrogen Oxide
20%
Nitrogen Dioxide
20%