Computational screening of single-cluster catalysts anchored on g-C₃N₄ for nitroreduction of 3-nitro-1,2,4-trizole-5-one (NTO)

Chemistry

• 1,2,4-Triazole 100%
• Molecular Dynamics 50%
• Density Functional Theory 50%
• Hydrogenation 50%
• Oxalonitrile 50%
• Nitro Compound 50%
• Molecular dynamics simulation 50%

Material Science

• Graphitic Carbon Nitride 100%
• Density 50%
• Hydrogenation 50%

Chemical Engineering

• Carbon Nitride 100%
• Selective Hydrogenation 100%