Keyphrases
First-principles
100%
Dissociation
100%
Fe(100)
100%
H 2 S
100%
Adsorption-diffusion
100%
Hollow
57%
Bridge Site
42%
Hydrogen Bonds (H-bonds)
28%
Fe Atoms
28%
Charge Transfer
14%
Chemisorbed
14%
H Atoms
14%
Transition State
14%
Spin-polarized
14%
Fe(100) Surface
14%
P Orbital
14%
Bond Breaking
14%
Diffusion Barrier
14%
Dehydrogenation
14%
Minimum Energy Path
14%
Periodic Density Functional Theory
14%
Site Preference
14%
Chemistry
First Principle
100%
Density Functional Theory
100%
Dehydrogenation
100%
Transition State
100%
Diffusion Barrier
100%
Chemical Engineering
Adsorption
100%
Dehydrogenation
50%
Diffusion Barrier
50%
Material Science
Density
100%
Dehydrogenation
100%