Hydrogen Production Use Cases

Deep dive into blue and green hydrogen production methods, their chemistry, and how quantum computing optimizes catalyst performance.

Green Hydrogen via Electrolysis

Green hydrogen is produced by splitting water (H₂O) into hydrogen (H₂) and oxygen (O₂) using renewable electricity. This process is called electrolysis and produces zero carbon emissions.

Zero Emissions
100% clean process
Renewable Powered
Solar, wind, hydro
60-75% Efficient
With optimization

Overall Electrolysis Reaction

2H₂O(l) → 2H₂(g) + O₂(g)
ΔG° = +474.4 kJ/mol (non-spontaneous, requires energy)

Water is split into hydrogen and oxygen gas through the application of electrical energy.

Half-Cell Reactions: Quantum Optimization Target

Cathode: Hydrogen Evolution Reaction (HER)

Where hydrogen gas is produced

Alkaline Medium (PEM):
2H₂O + 2e⁻ → H₂(g) + 2OH⁻
E° = -0.83 V vs SHE
Acidic Medium:
2H⁺ + 2e⁻ → H₂(g)
E° = 0.00 V vs SHE
Quantum Optimization Impact:

Our VQE-QAOA algorithms optimize the hydrogen binding energy (ΔG_H*) on catalyst surfaces, improving reaction kinetics by +15%. Target: ΔG_H* ≈ 0 eV for optimal HER performance.

Anode: Oxygen Evolution Reaction (OER)

Where oxygen gas is produced - the efficiency bottleneck

Alkaline Medium:
4OH⁻ → O₂(g) + 2H₂O + 4e⁻
E° = +0.40 V vs SHE
Acidic Medium:
2H₂O → O₂(g) + 4H⁺ + 4e⁻
E° = +1.23 V vs SHE
OER Mechanism (4 Steps):
1. M + OH⁻ → M-OH* + e⁻
2. M-OH* + OH⁻ → M-O* + H₂O + e⁻
3. M-O* + OH⁻ → M-OOH* + e⁻
4. M-OOH* + OH⁻ → M + O₂ + H₂O + e⁻
M = metal catalyst site; * = adsorbed intermediate
🎯 Primary Quantum Optimization Target:

OER is the rate-limiting step in electrolysis. Our quantum algorithms optimize binding energies of O*, OH*, and OOH* intermediates, achieving +28% efficiency gain.

Target: ΔG_O* - ΔG_OH* ≈ 1.6 eV (optimal descriptor)

Electrolyzer Technologies

PEM Electrolyzer

Proton Exchange Membrane

• Temp: 50-80°C
• Pressure: 30-80 bar
• Efficiency: 60-70%
• Catalyst: Pt (HER), IrO₂ (OER)
Quantum Impact: Reduce Ir loading by 40%

Alkaline Electrolyzer

KOH/NaOH Solution

• Temp: 60-80°C
• Pressure: 1-30 bar
• Efficiency: 60-70%
• Catalyst: Ni-based (both)
Quantum Impact: Optimize Ni alloys for +25% activity

Solid Oxide (SOEC)

High-Temp Ceramic

• Temp: 700-900°C
• Pressure: 1 bar
• Efficiency: 75-85%
• Catalyst: Perovskites
Quantum Impact: Discover stable high-temp catalysts

Energy Efficiency & Economics

Theoretical Energy Required:

ΔH° = 285.8 kJ/mol
= 39.4 kWh/kg H₂ (LHV)
= 48.6 kWh/kg H₂ (HHV)
LHV = Lower Heating Value; HHV = Higher Heating Value

Real-World Energy:

Current:50-70 kWh/kg
With Quantum:45-55 kWh/kg
Savings:~20% reduction

Cost Breakdown (per kg H₂):

Electricity (at $0.05/kWh):$2.50 - $3.50
Capital (CAPEX amortized):$1.00 - $2.00
O&M (catalyst replacement):$0.50 - $1.00
Total Current Cost:$4.00 - $6.50/kg
With Quantum Catalysts:$3.00 - $4.50/kg

Quantum Computing Advantage for Green H₂

What We Optimize:

  • Binding energies of O*, OH*, OOH* intermediates on catalyst surface
  • Overpotential reduction for OER (η_OER from 350mV → 250mV)
  • Catalyst stability against corrosion and dissolution
  • Material combinations beyond conventional DFT limitations

Results:

+28%
OER Efficiency Improvement
-40%
Catalyst Material Cost
75%
Faster Catalyst Discovery

Want to learn more about our quantum catalyst optimization?