Combined DFT and microkinetic modeling study of SO₂ hydrodesulfurization reaction on Ni₅P₄ catalyst

Keyphrases

• Density Functional Calculations 100%
• Hydrodesulfurization 100%
• Microkinetic Modeling 100%
• Ni5P4 100%
• Reaction Temperature 50%
• High Temperature 33%
• Hydrogenation 33%
• (001) Surface 33%
• Nickel Phosphide 33%
• Temperature Range 16%
• Desorption 16%
• Adsorption 16%
• Apparent Activation Energy 16%
• Environmental Requirements 16%
• Reaction Rate 16%
• Efficient Catalyst 16%
• Rising Temperature 16%
• Reaction Order 16%
• Mechanistic Understanding 16%
• H2 Molecule 16%
• SO2 Emissions 16%
• Rate-controlling Step 16%
• Stable Surface 16%
• SO2 Molecule 16%
• Overall Reaction 16%
• Low-index Facets 16%

Chemistry

• Density Functional Theory 100%
• Sulfur Dioxide 100%
• Hydrodesulfurization 100%
• Hydrogenation 33%
• Desorption 16%
• Reaction Activation Energy 16%
• Reaction Order 16%
• Rate-Controlling Step 16%

Chemical Engineering

• Hydrodesulfurization 100%
• Hydrogenation 33%
• Adsorption 16%
• Desorption 16%