Computer-aided Reaction Design
for Carbon Neutrality
Fields
Fields
C1 chemistry
C1 chemistry
Fischer-Tropsch, Methane conversion, Methanol conversion, CO2 conversion
Biomass conversion
Biomass conversion
Deoxygenation, Water-mediated hydrolysis
DeNOx
DeNOx
Selective catalytic reduction using CO
Methods
Methods
Designing catalyst using first-principles analysis
Designing catalyst using first-principles analysis
Mechanistic and microkinetic modeling of the catalytic reaction
Computational screening of catalysts for a target reaction
Machine-learning approaches for designing reaction paths and catalysts
Machine-learning approaches for designing reaction paths and catalysts
Catalyst structure estimation
Reaction condition optimization