DFT study of the oxidation of Hg⁰ by O₂ on an Mn-doped buckled g-C₃N₄ catalyst

Keyphrases

• Mn-doped 100%
• DFT Study 100%
• G-C3N4 100%
• Water-soluble 66%
• Geometry Structure 33%
• Density Functional Theory 33%
• Oxidizing Agent 33%
• Adsorption 33%
• High Energy 33%
• Viable Approach 33%
• Elemental Mercury 33%
• Efficient Removal 33%
• Electronic Structure 33%
• Energy Barrier 33%
• Projected Density of States 33%
• CI-NEB Method 33%
• Stable Intermediate 33%
• Energy Density of States 33%
• Mercury Removal 33%
• Flue Gas Desulfurization 33%
• Coal-fired Plant 33%
• Doped g-C3N4 33%
• Hg2+ 33%
• Spin-polarized Density Functional Theory 33%
• Oxidization 33%

Engineering

• Energy Engineering 100%
• Adsorption 100%
• Oxidization 100%
• Flue Gas Desulfurisation 100%
• Energy Barrier 100%

Material Science

• Oxidation Reaction 100%
• Graphitic Carbon Nitride 100%
• Density 50%
• Flue Gas 25%
• Electronic Structure 25%