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v3.8.1 · GPU CLUSTER
Catalysts Screened
0
↑ 1,240 this week
Top Selectivity
97.3%
Cu/ZnO/Al₂O₃ variant
CO₂ Conversion
64.8%
At 250°C, 50 bar
AI Predictions
99.1K
↑ 89.4% accuracy
CO2 + 3 H2 ⟶ CH3OH + H2O    ΔH = −49.5 kJ/mol
CATALYST GENERATOR
CAT-0000
Metal Load.
15%
Particle Size
8nm
BET Surface
180 m²/g
RUNNING DFT SIMULATION...
TOP CANDIDATE LIBRARY
Catalyst Conv. % Select. % Score Status
PERFORMANCE ANALYSIS
BENCHMARK COMPARISON
STABILITY PROFILE
REACTION PATHWAY
Analyzing the CO₂ hydrogenation mechanism over Cu/ZnO catalysts, the formate pathway appears dominant. CO₂ adsorbs onto Cu⁰ sites while H₂ dissociates on neighboring Zn²⁺ vacancies, forming HCOO* intermediates. The Cu–ZnO interface density correlates strongly (r=0.94) with methanol yield.
CONDITION OPTIMIZER
Temp (°C)
250°C
Pressure
50 bar
H₂/CO₂ Ratio
3.0
GHSV (h⁻¹)
18k
Predicted Conv.
63.2%
Predicted Select.
91.5%
Space Time Yield
0.84 g/g·h
Energy Efficiency
74.1%
SUSTAINABILITY METRICS
🌱 CO₂ Captured: 2.4 t/day
⚡ Energy Input: 18.3 GJ/t
💧 Water Produced: 1.2 t/t
♻️ Carbon Util.: 91.4%
MOLECULAR VISUALIZER
DFT PARAMETERS
Cutoff (eV)
450eV
k-Points
4×4×1
ADSORPTION ENERGIES
COMPUTING ELECTRONIC STRUCTURE...
POTENTIAL ENERGY SURFACE
CATALYTICA AI — CHEMISTRY ASSISTANT
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Hello! I'm Catalytica AI, your specialized assistant for CO₂-to-methanol catalyst discovery. I can help with catalyst design, reaction mechanisms, DFT analysis, experimental protocols, and sustainability assessment.

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