Keyphrases
Density Functional Theory
100%
Density Functional Calculations
78%
Adsorption
52%
Ni(111)
49%
Mo2C
43%
Pd(111)
43%
Iron Oxide
38%
Chemisorption
35%
CO2 Reforming of CH4
28%
Hydrogenation
28%
Dissociation
27%
Scaling Relations
26%
Copper(II) Oxide
26%
Polanyi
26%
(111) Surface
25%
Transition State
24%
Glycerol
21%
Adsorption Energy
20%
Metal Surface
20%
Hydrogen Adsorption
18%
Furanics
18%
Dehydrogenation
18%
State Scaling
17%
Surface Hydroxyl
17%
Fe3C
17%
High Coverage
17%
Steam Methane Reforming
17%
Silica
17%
Conformational Effect
17%
Rational Design
17%
Reaction Pathway
16%
Adsorption Structure
16%
Au Atoms
15%
Ab Initio Thermodynamics
15%
Gibbs Free Energy
15%
Microkinetic Modeling
14%
Furan
14%
Low-index Surfaces
14%
Iron Atom
14%
Non-oxidative
14%
Methane
14%
Energy Barrier
14%
Electronic Structure
14%
CO Adsorption
13%
Oxygen Atom
13%
Surface Oxygen
13%
Oxygen Vacancy
13%
H2 Adsorption
13%
Acetic Acid
13%
Ni Surface
13%
Chemistry
Hydrogenation
52%
Density Functional Theory
49%
Carbon Dioxide
43%
Density Functional Theory Study
35%
Methane
35%
Glycerol
32%
formation
31%
Density Functional Theory
30%
Transition State
27%
Furan
25%
Hydrogen
24%
Transition Metal
23%
Esterification
17%
Chemisorption
14%
Furfural
14%
Aluminum Oxide
14%
Acetic Acid
13%
Electronic State
10%
Acid Anhydride
10%
Ethylene
10%
Oxygen Vacancy
10%
Partial Pressure
10%
microkinetic modeling
10%
Tetrahydrofuran
10%
Dissociative Chemisorption
9%
DFT-B3LYP Calculation
9%
Desorption
9%
Isomerization
8%
Transition Metal Oxide
8%
Titanium Dioxide
8%
Spin State
8%
electronics
8%
Molybdenum Disulfide
8%
Palladium
8%
Ring Opening Reaction
8%
Ionic Liquid
8%
Alkene
8%
Decarbonylation
8%
acidity
8%
Copper Atom
8%
Copper(II) Oxide
8%
Triacetin
8%
Acetylation
8%
Ketene
8%
Acetic Anhydride
8%
Water Gas Shift Reaction
8%
Hydrogenolysis
8%
Surface Density
8%
Polymerization
8%
Living Polymerization
8%
